[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone

C20H23ClN2O2S — CID 143311261

IUPAC[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2)n1)c1c(C)cccc1Cl
InChIInChI=1S/C20H23ClN2O2S/c1-15-8-6-10-17(21)19(15)26(2,25)14-16-9-7-11-18(22-16)20(24)23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3
InChIKeyQREZBFKECUSKMG-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.95
Rot. Bonds4

About [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone

[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 143311261) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
PubChem CID143311261
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC Name[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
SMILESC=S(=O)(Cc1cccc(C(=O)N2CCCCC2)n1)c1c(C)cccc1Cl
InChIInChI=1S/C20H23ClN2O2S/c1-15-8-6-10-17(21)19(15)26(2,25)14-16-9-7-11-18(22-16)20(24)23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3
InChIKeyQREZBFKECUSKMG-UHFFFAOYSA-N
XLogP3.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211188
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
CID 58210793
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58211024
azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
CID 58211391
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58211189
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
(3,3-dimethylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211317

Frequently Asked Questions

What is the IUPAC name of [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone (CID 143311261) is [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone is C=S(=O)(Cc1cccc(C(=O)N2CCCCC2)n1)c1c(C)cccc1Cl.
What is the InChIKey of [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is QREZBFKECUSKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-15-8-6-10-17(21)19(15)26(2,25)14-16-9-7-11-18(22-16)20(24)23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3.
What are the key properties of [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone?
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 390.94 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 143311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).