Nizatidine (CED0007951)

Record Information
Version1.0
Creation Date2016-05-22 03:44:23 UTC
Update Date2026-08-18 20:18:35 UTC
Accession NumberCHEM016811
Identification
Common NameNizatidine
ClassSmall Molecule
Description
Nizatidine is an organic compound with the chemical formula C12H21N5O2S2 and an average molecular weight of 331.45 g/mol. Nizatidine belongs to the thiazoles, a subclass of azoles within the organic compounds. It is classified under the superclass of organoheterocyclic compounds. In terms of pharmacological activity, the compound acts as an antagonist of the Histamine H2 receptor (HRH2). Within the category of healthcare, pharmaceuticals, and veterinary products, it is used as a drug for acid related disorders. The recorded route of exposure for this substance is oral. Nizatidine is found in or released from 16 recorded sources across various sectors. In the realm of electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, communication cables or conductors, and electric hearing aids, among five other sources. In the building and construction sector, it is linked to ceilings. Additionally, it is found in household cleaning and consumer products, specifically within tobacco pipes, non electric simulated smoking devices, match receptacles or boxes, and other smoking requisites.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AcinonChEBI
AxidChEBI
N-(4-(6-Methylamino-7-nitro-2-thia-5-aza-6-hepten-1-yl)-2-thiazolylmethyl)-N,N-dimethylamineChEBI
NizatidinaChEBI
NizatidinumChEBI
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulphanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamineGenerator
N-(2-(((2-((dimethylamino)Methyl)-4-thiazolyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamineMeSH
NizatidineMeSH
Chemical FormulaC12H21N5O2S2
Average Molecular Mass331.450 g/mol
Monoisotopic Mass331.114 g/mol
CAS Registry Number76963-41-2
IUPAC Namedimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
Traditional Namedimethyl[(4-{[(2-{[1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
SMILESCNC(NCCSCC1=CSC(CN(C)C)=N1)=C[N+]([O-])=O
InChI IdentifierInChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
InChI KeySGXXNSQHWDMGGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Aralkylamine
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • C-nitro compound
  • Tertiary amine
  • Organic nitro compound
  • Azacycle
  • Secondary amine
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Sulfenyl compound
  • Secondary aliphatic amine
  • Thioether
  • Organic nitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP0.7ALOGPS
logP0.77ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity95.84 m³·mol⁻¹ChemAxon
Polarizability35.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-2910000000-18ba48a4b120dcbf820aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1009000000-2c0103fc8caf77ff7713Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0319000000-8c3709ceb43be343538eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9300000000-c61c31184e90afb7a225Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-2809000000-fc684fd287a6646925c0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-6219000000-43d4579b0b66501ca989Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0zg0-9600000000-642f88a9e34e2523431bNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2792.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
242Drugs for acid related disordersHealthcare, pharmaceuticals & veterinary productsNot Available
495CeilingsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
558Match Receptables Or BoxesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
Pathways
3 pathways
Nizatidine Action Pathway
Nizatidine Action Pathway
Nizatidine H2 Anti-Histamine Action Pathway
Nizatidine H2 Anti-Histamine Action Pathway
Nizatidine Drug Metabolism Action Pathway
Nizatidine Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)138.805
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)253.01
Click to view 3D structureHistamine H2 receptorP47747Cavia porcellusPredicted (SEA)25.1453
Click to view 3D structureMultidrug and toxin extrusion protein 1Q96FL8HumansPredicted (SEA)3.03612
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)640.621
Click to view 3D structureMuscarinic acetylcholine receptor M1P12657Mus musculusPredicted (SEA)2.56902
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)449.501
POU domain, class 5, transcription factor 1 structureClick to view 3D structurePOU domain, class 5, transcription factor 1Q01860HumansPredicted (SEA)33.0859
Fatty acid synthase structureClick to view 3D structureFatty acid synthaseP49327HumansPredicted (SEA)3829.87
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)3350.71
Click to view 3D structureAcetylcholine receptor subunit beta-like 2P25162Drosophila melanogasterPredicted (SEA)76.6815
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)5557.19
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)4919.92
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)6239.54
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)5551.51
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)3813.13
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)7098.92
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7643.16
Click to view 3D structureAcetylcholinesteraseO42275Electrophorus electricusPredicted (SEA)5607.87
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)5571.28
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)7424.95
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)7432.5
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7417.71
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7316.35
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)7476.64
Concentrations
Not Available
External Links
DrugBank IDDB00585
HMDB IDHMDB0259636
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNizatidine
Chemspider ID4356
ChEBI ID7601
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12520631
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20435237
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20881754
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21858296
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22374468
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22846371
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23556039
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23611167
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23836529
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24253609
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24375669
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=24601855