[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

C22H27ClN2OS — CID 58210976

IUPAC[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C)c3Cl)n2)C1
InChIInChI=1S/C22H27ClN2OS/c1-4-17-12-11-16(3)25(13-17)22(26)19-9-6-8-18(24-19)14-27-20-10-5-7-15(2)21(20)23/h5-10,16-17H,4,11-14H2,1-3H3
InChIKeyRNYOWPBFPQXDME-UHFFFAOYSA-N
MW402.99 g/mol
LogP5.99
Rot. Bonds5

About [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (PubChem CID 58210976) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
PubChem CID58210976
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C)c3Cl)n2)C1
InChIInChI=1S/C22H27ClN2OS/c1-4-17-12-11-16(3)25(13-17)22(26)19-9-6-8-18(24-19)14-27-20-10-5-7-15(2)21(20)23/h5-10,16-17H,4,11-14H2,1-3H3
InChIKeyRNYOWPBFPQXDME-UHFFFAOYSA-N
XLogP5.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 55.99
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]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (CID 58210976) is [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is CCC1CCC(C)N(C(=O)c2cccc(CSc3cccc(C)c3Cl)n2)C1.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The InChIKey is RNYOWPBFPQXDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-4-17-12-11-16(3)25(13-17)22(26)19-9-6-8-18(24-19)14-27-20-10-5-7-15(2)21(20)23/h5-10,16-17H,4,11-14H2,1-3H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone has a molecular weight of 402.99 g/mol, XLogP of 5.99, 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]-(5-ethyl-2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).