2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide

C17H26N2O2S — CID 111433504

IUPAC2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide
SMILESCC(O)CCNC(=O)c1cccnc1SCC1CCCCC1
InChIInChI=1S/C17H26N2O2S/c1-13(20)9-11-18-16(21)15-8-5-10-19-17(15)22-12-14-6-3-2-4-7-14/h5,8,10,13-14,20H,2-4,6-7,9,11-12H2,1H3,(H,18,21)
InChIKeySRQFJHUFYKQHRZ-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.25
Rot. Bonds7

About 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide

2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide (PubChem CID 111433504) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide
PubChem CID111433504
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide
SMILESCC(O)CCNC(=O)c1cccnc1SCC1CCCCC1
InChIInChI=1S/C17H26N2O2S/c1-13(20)9-11-18-16(21)15-8-5-10-19-17(15)22-12-14-6-3-2-4-7-14/h5,8,10,13-14,20H,2-4,6-7,9,11-12H2,1H3,(H,18,21)
InChIKeySRQFJHUFYKQHRZ-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-2-ethylsulfanylpyridine-3-carboxamide
CID 142230892
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918
2-bromo-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 103755462
2-chloro-N-[(3R)-3-hydroxybutyl]pyridine-3-carboxamide
CID 86323911
2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 111433755
[2-(cyclohexylmethylsulfanyl)-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111375863
N-(3-hydroxybutyl)-2-(2-methylpropoxy)pyridine-3-carboxamide
CID 111429038
2-cyclopentylsulfanyl-N-[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]pyridine-3-carboxamide
CID 94647153
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 25221518
2-cyclobutyloxy-N-(3-hydroxybutyl)benzamide
CID 111433576
N-(2-cyclopentylethyl)-2-(methylamino)pyridine-3-carboxamide
CID 62180220

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide (CID 111433504) is 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide is CC(O)CCNC(=O)c1cccnc1SCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide?
The InChIKey is SRQFJHUFYKQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-13(20)9-11-18-16(21)15-8-5-10-19-17(15)22-12-14-6-3-2-4-7-14/h5,8,10,13-14,20H,2-4,6-7,9,11-12H2,1H3,(H,18,21).
What are the key properties of 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide?
2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-N-(3-hydroxybutyl)pyridine-3-carboxamide is sourced from PubChem (CID 111433504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).