3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one

C18H20N2O2S — CID 70747663

IUPAC3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccccc1SC1CCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C18H20N2O2S/c1-13-5-2-3-7-16(13)23-14-8-11-20(12-9-14)18(22)15-6-4-10-19-17(15)21/h2-7,10,14H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyTUPWOBBKLWLMJM-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.08
Rot. Bonds3

About 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one

3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 70747663) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one
PubChem CID70747663
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one
SMILESCc1ccccc1SC1CCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C18H20N2O2S/c1-13-5-2-3-7-16(13)23-14-8-11-20(12-9-14)18(22)15-6-4-10-19-17(15)21/h2-7,10,14H,8-9,11-12H2,1H3,(H,19,21)
InChIKeyTUPWOBBKLWLMJM-UHFFFAOYSA-N
XLogP3.08
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-methylphenyl)sulfanylpiperidin-1-yl]-pyridin-2-ylmethanone
CID 70757092
3-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 80551458
3-(3-aminopyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 62068733
3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 111109373
3-(3,4-dihydroxypyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 106671277
3-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 25333485
N-cyclobutyl-N-[1-(2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]methanesulfonamide
CID 128992384
3-(4-pyridin-2-yloxypiperidine-1-carbonyl)-1H-pyridin-2-one
CID 71798576
(3S)-3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 25369435
3-[4-[(6-methylpyrimidin-4-yl)amino]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 126887533
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222
3-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 115775390

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one (CID 70747663) is 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one is Cc1ccccc1SC1CCN(C(=O)c2ccc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is TUPWOBBKLWLMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-13-5-2-3-7-16(13)23-14-8-11-20(12-9-14)18(22)15-6-4-10-19-17(15)21/h2-7,10,14H,8-9,11-12H2,1H3,(H,19,21).
What are the key properties of 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one?
3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 328.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)sulfanylpiperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 70747663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).