N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-n-phenylpropanamide (CED0279242)

Record Information

Version

1.0

Creation Date

2026-08-30 08:38:58 UTC

Update Date

2026-08-30 08:38:58 UTC

Accession Number

CHEM324559

Identification

Common Name

N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-n-phenylpropanamide

Class

Small Molecule

Description

N-[3-methyl-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-n-phenylpropanamide is a compound with the formula C21H28N2OS. It has an average molecular weight of 356.50 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈N₂OS

Average Molecular Mass

Not Available

Monoisotopic Mass

356.192 g/mol

CAS Registry Number

86052-04-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3

InChI Identifier

InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3

InChI Key

SRARDYUHGVMEQI-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0zfr-4491000000-03d6184b38c36d4525f3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0119000000-54f9c1eb043c9933fcaf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-6977000000-8f4697c94488f660e8f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08g0-5940000000-829c4b6545a49cfadff4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1019000000-744235df09c4260d5773	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-3379000000-3e421b298cdc8fae4641	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-9750000000-26f677e71ec303d732ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-91527def881cb6b04573	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-5094000000-bdf6c050dbe99cba1d30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-8390000000-7771bf260f878cac442b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-64262cbdc554d9fb1dd5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-0159000000-8664defa8fb87d2e89b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2920000000-e03d1cb110fd3818cf39	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
581.0	Log mg/kg	[330:1000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
671	Airplanes And Helicopters	Aviation & Aerospace	Not Available

Pathways

2 pathways

3-Methylthiofentanyl Action Pathway

3-Methylthiofentanyl Opioid Agonist Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	106.731
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	23.9776
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	103.617
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	164.106
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	193.066
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	185.826
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	178.353
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	161.07
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	171.268
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	177.963
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	38.1461
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	147.446
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	254.489
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	123.936
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	94.8982
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	769.54
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	176.017
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	238.764
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	294.27
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	871.911
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	217.978
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	243.668
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	922.903
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	562.772
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	251.219