[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone

C21H25ClN2OS — CID 58211679

IUPAC[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1
InChIInChI=1S/C21H25ClN2OS/c1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22/h6-9,11-12,17H,3-5,10,13-14H2,1-2H3
InChIKeyNXMYNKNOUOCEGA-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.74
Rot. Bonds5

About [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 58211679) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID58211679
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1
InChIInChI=1S/C21H25ClN2OS/c1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22/h6-9,11-12,17H,3-5,10,13-14H2,1-2H3
InChIKeyNXMYNKNOUOCEGA-UHFFFAOYSA-N
XLogP5.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
CID 58211437
6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide;1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-piperidin-1-ylmethanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 160901423
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58210539
N-(2,6-dimethylphenyl)-6-(2-ethylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109099638
N-(3-chloro-4-methylphenyl)-6-(2-ethylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109099656
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58210803
(2-ethylpiperidin-1-yl)-(6-hydrazinyl-2-pyridinyl)methanone
CID 62242086
(2-ethylpiperidin-1-yl)-[6-(naphthalen-1-yloxymethyl)-2-pyridinyl]methanone
CID 58210556
azepan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]methanone;N-cyclohexyl-6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]pyridine-2-carboxamide;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-piperidin-1-ylmethanone;[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 159801813
N-ethyl-6-(2-ethylpiperidine-1-carbonyl)-N-phenylpyridine-2-carboxamide
CID 109099642
6-(2-ethylazepane-1-carbonyl)-2-methylpyridine-3-carboxylic acid
CID 104691187

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone (CID 58211679) is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is NXMYNKNOUOCEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22/h6-9,11-12,17H,3-5,10,13-14H2,1-2H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 388.96 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).