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

C21H25ClN2OS — CID 58211541

IUPAC[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS/c1-14-7-4-12-19(20(14)22)26-13-17-10-6-11-18(23-17)21(25)24-15(2)8-5-9-16(24)3/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3
InChIKeyCWLYRDUXFXXHRF-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.74
Rot. Bonds4

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

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 58211541) 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]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID58211541
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS/c1-14-7-4-12-19(20(14)22)26-13-17-10-6-11-18(23-17)21(25)24-15(2)8-5-9-16(24)3/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3
InChIKeyCWLYRDUXFXXHRF-UHFFFAOYSA-N
XLogP5.74
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 58211541) is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone is Cc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is CWLYRDUXFXXHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-14-7-4-12-19(20(14)22)26-13-17-10-6-11-18(23-17)21(25)24-15(2)8-5-9-16(24)3/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 388.96 g/mol, XLogP of 5.74, 4 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]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).