(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

C17H23N5OS — CID 100777293

IUPAC(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23N5OS/c23-16(18-8-10-24-17-19-13-20-21-17)15-7-4-9-22(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,18,23)(H,19,20,21)/t15-/m0/s1
InChIKeyIXSDWDBVPBXLIS-HNNXBMFYSA-N
MW345.47 g/mol
LogP1.93
Rot. Bonds7

About (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide (PubChem CID 100777293) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
PubChem CID100777293
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCSc1ncn[nH]1)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23N5OS/c23-16(18-8-10-24-17-19-13-20-21-17)15-7-4-9-22(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,18,23)(H,19,20,21)/t15-/m0/s1
InChIKeyIXSDWDBVPBXLIS-HNNXBMFYSA-N
XLogP1.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159165
(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 100777299
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-benzyl-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
CID 47072465
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 40810762
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide (CID 100777293) is (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide is O=C(NCCSc1ncn[nH]1)[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
The InChIKey is IXSDWDBVPBXLIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N5OS/c23-16(18-8-10-24-17-19-13-20-21-17)15-7-4-9-22(12-15)11-14-5-2-1-3-6-14/h1-3,5-6,13,15H,4,7-12H2,(H,18,23)(H,19,20,21)/t15-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide?
(3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 100777293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).