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

C18H25N5OS — CID 100777299

IUPAC(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1nc(SCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H25N5OS/c1-14-20-18(22-21-14)25-11-9-19-17(24)16-8-5-10-23(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,19,24)(H,20,21,22)/t16-/m0/s1
InChIKeyUJPLUSWCQCHOOQ-INIZCTEOSA-N
MW359.50 g/mol
LogP2.23
Rot. Bonds7

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

(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (PubChem CID 100777299) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
PubChem CID100777299
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
SMILESCc1nc(SCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)n[nH]1
InChIInChI=1S/C18H25N5OS/c1-14-20-18(22-21-14)25-11-9-19-17(24)16-8-5-10-23(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,19,24)(H,20,21,22)/t16-/m0/s1
InChIKeyUJPLUSWCQCHOOQ-INIZCTEOSA-N
XLogP2.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide with MolForge

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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-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 100777293
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
1-[(3-chlorophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxamide
CID 43920667
1-[(2,6-dichlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920631
1-benzyl-N-methylpiperidine-3-carboxamide
CID 43918327
1-benzyl-N-(1H-pyrazol-5-ylmethyl)piperidine-3-carboxamide
CID 47072465
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
N-(2-cyclohexylsulfanylethyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922931
(3R)-1-benzyl-N-propan-2-ylpiperidine-3-carboxamide
CID 93490052

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide (CID 100777299) is (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is Cc1nc(SCCNC(=O)[C@H]2CCCN(Cc3ccccc3)C2)n[nH]1.
What is the InChIKey of (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
The InChIKey is UJPLUSWCQCHOOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-14-20-18(22-21-14)25-11-9-19-17(24)16-8-5-10-23(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,19,24)(H,20,21,22)/t16-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide?
(3S)-1-benzyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 2.23, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 100777299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).