(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide

C18H26N2OS — CID 97215907

IUPAC(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide
SMILESO=C(NC1CCSCC1)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H26N2OS/c21-18(19-16-9-12-22-13-10-16)17-8-4-5-11-20(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21)/t17-/m0/s1
InChIKeyWHZDWOSBUIYWJM-KRWDZBQOSA-N
MW318.49 g/mol
LogP3.05
Rot. Bonds4

About (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide

(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide (PubChem CID 97215907) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide
PubChem CID97215907
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide
SMILESO=C(NC1CCSCC1)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C18H26N2OS/c21-18(19-16-9-12-22-13-10-16)17-8-4-5-11-20(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21)/t17-/m0/s1
InChIKeyWHZDWOSBUIYWJM-KRWDZBQOSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-pyrrolidin-3-ylpiperidine-2-carboxamide
CID 119453078
1-benzyl-N-piperidin-3-ylpiperidine-2-carboxamide;dihydrochloride
CID 119427951
methyl 4-[(1-benzylpyrrolidine-2-carbonyl)amino]piperidine-1-carboxylate
CID 51093260
1-benzyl-N-[3-(cyclopentylamino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 51098589
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
1-benzyl-N-(2-methylpiperidin-4-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 120599716
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 120947149
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
CID 124607982
N-cyclopropyl-1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 78851425
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpyrrolidine-2-carboxamide
CID 134799361

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide (CID 97215907) is (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide is O=C(NC1CCSCC1)[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide?
The InChIKey is WHZDWOSBUIYWJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2OS/c21-18(19-16-9-12-22-13-10-16)17-8-4-5-11-20(17)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,19,21)/t17-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide?
(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide has a molecular weight of 318.49 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide is sourced from PubChem (CID 97215907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).