(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide

C31H36ClN3OS — CID 11685202

IUPAC(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCCN2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C31H36ClN3OS/c1-22-5-10-26(34-31(36)30-4-2-3-17-33-30)20-29(22)24-15-18-35(19-16-24)21-23-6-11-27(12-7-23)37-28-13-8-25(32)9-14-28/h5-14,20,24,30,33H,2-4,15-19,21H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeySMUXZVVDYBUBLO-PMERELPUSA-N
MW534.17 g/mol
LogP7.26
Rot. Bonds7

About (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide

(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide (PubChem CID 11685202) has the molecular formula C31H36ClN3OS and a molecular weight of 534.17 g/mol. Its IUPAC name is (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
PubChem CID11685202
Molecular FormulaC31H36ClN3OS
Molecular Weight534.17 g/mol
Exact Mass533.23
IUPAC Name(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCCN2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C31H36ClN3OS/c1-22-5-10-26(34-31(36)30-4-2-3-17-33-30)20-29(22)24-15-18-35(19-16-24)21-23-6-11-27(12-7-23)37-28-13-8-25(32)9-14-28/h5-14,20,24,30,33H,2-4,15-19,21H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeySMUXZVVDYBUBLO-PMERELPUSA-N
XLogP7.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.17
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
N-[5-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]cyclobutanecarboxamide
CID 11699065
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
N-(3-chloro-4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262099
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
(2R)-N-(3-hydroxy-4-methylphenyl)piperidine-2-carboxamide
CID 107701571
N-(4-fluoro-3-methylphenyl)piperidine-2-carboxamide
CID 62814041
N-[3-[1-[[3-chloro-4-(4-chlorophenyl)sulfonylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
CID 69116066
2-methyl-5-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 98566354
2-methyl-N-[4-methyl-3-[1-[2-(4-phenylsulfanylphenyl)ethyl]piperidin-4-yl]phenyl]propanamide
CID 69404862
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide (CID 11685202) is (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCCN2)cc1C1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide?
The InChIKey is SMUXZVVDYBUBLO-PMERELPUSA-N. The full InChI is InChI=1S/C31H36ClN3OS/c1-22-5-10-26(34-31(36)30-4-2-3-17-33-30)20-29(22)24-15-18-35(19-16-24)21-23-6-11-27(12-7-23)37-28-13-8-25(32)9-14-28/h5-14,20,24,30,33H,2-4,15-19,21H2,1H3,(H,34,36)/t30-/m0/s1.
What are the key properties of (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide?
(2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide has a molecular weight of 534.17 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[1-[[4-(4-chlorophenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 11685202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).