(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

C20H25N3OS — CID 94149399

IUPAC(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)[C@H]1CCCN(c2ccccn2)C1
InChIInChI=1S/C20H25N3OS/c24-20(22-12-14-25-16-17-7-2-1-3-8-17)18-9-6-13-23(15-18)19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,24)/t18-/m0/s1
InChIKeyRAOPUFMOGVISQQ-SFHVURJKSA-N
MW355.51 g/mol
LogP3.35
Rot. Bonds7

About (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide

(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide (PubChem CID 94149399) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide
PubChem CID94149399
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1)[C@H]1CCCN(c2ccccn2)C1
InChIInChI=1S/C20H25N3OS/c24-20(22-12-14-25-16-17-7-2-1-3-8-17)18-9-6-13-23(15-18)19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,24)/t18-/m0/s1
InChIKeyRAOPUFMOGVISQQ-SFHVURJKSA-N
XLogP3.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexylsulfanylpropyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 72902609
(3S)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957148
(3R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 99957145
(3S)-N-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide
CID 124839677
N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide
CID 133270598
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221429
N-(2-benzylsulfanylethyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43920746
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
(3S)-N-(1-ethylpiperidin-4-yl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 94824323
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
[(2R)-2-phenylazetidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95583542
(3R)-N-(3,5-dimethylphenyl)-1-pyridin-2-ylpiperidine-3-carboxamide
CID 51962224

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide (CID 94149399) is (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide is O=C(NCCSCc1ccccc1)[C@H]1CCCN(c2ccccn2)C1.
What is the InChIKey of (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide?
The InChIKey is RAOPUFMOGVISQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3OS/c24-20(22-12-14-25-16-17-7-2-1-3-8-17)18-9-6-13-23(15-18)19-10-4-5-11-21-19/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide?
(3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide has a molecular weight of 355.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-benzylsulfanylethyl)-1-pyridin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 94149399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).