(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C21H28N2O3S2 — CID 94012606

IUPAC(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1
InChIInChI=1S/C21H28N2O3S2/c1-16(2)14-19(17-8-4-3-5-9-17)22-21(24)18-10-6-12-23(15-18)28(25,26)20-11-7-13-27-20/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyYVYVFTYVFLYWHI-OALUTQOASA-N
MW420.60 g/mol
LogP4.05
Rot. Bonds7

About (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 94012606) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID94012606
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1
InChIInChI=1S/C21H28N2O3S2/c1-16(2)14-19(17-8-4-3-5-9-17)22-21(24)18-10-6-12-23(15-18)28(25,26)20-11-7-13-27-20/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
InChIKeyYVYVFTYVFLYWHI-OALUTQOASA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3R)-1-(dimethylsulfamoyl)-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-3-carboxamide
CID 30379738
N-butan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51228957
(3R)-N-[(S)-(4-methylphenyl)-phenylmethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 37152907
(3R)-1-(benzenesulfonyl)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659942
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]piperidine-3-carboxamide
CID 100659950
(3R)-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9143984
N-(1-pyridin-4-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18160601
(3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9092739
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
(3S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92686059
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 94012606) is (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1.
What is the InChIKey of (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is YVYVFTYVFLYWHI-OALUTQOASA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-16(2)14-19(17-8-4-3-5-9-17)22-21(24)18-10-6-12-23(15-18)28(25,26)20-11-7-13-27-20/h3-5,7-9,11,13,16,18-19H,6,10,12,14-15H2,1-2H3,(H,22,24)/t18-,19-/m0/s1.
What are the key properties of (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-3-methyl-1-phenylbutyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 94012606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).