[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

C20H22Cl2N2OS — CID 58210803

IUPAC[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(CSc3cccc(Cl)c3Cl)n2)C1
InChIInChI=1S/C20H22Cl2N2OS/c1-13-9-14(2)11-24(10-13)20(25)17-7-3-5-15(23-17)12-26-18-8-4-6-16(21)19(18)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGHUJFIYYKUWIPC-UHFFFAOYSA-N
MW409.38 g/mol
LogP5.80
Rot. Bonds4

About [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone

[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 58210803) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID58210803
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)c2cccc(CSc3cccc(Cl)c3Cl)n2)C1
InChIInChI=1S/C20H22Cl2N2OS/c1-13-9-14(2)11-24(10-13)20(25)17-7-3-5-15(23-17)12-26-18-8-4-6-16(21)19(18)22/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGHUJFIYYKUWIPC-UHFFFAOYSA-N
XLogP5.80
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.38
LogP ≤ 55.80
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
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58211189
[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58210539
[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 58211679
[6-[(3,5-dimethylcyclohexyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211721
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211273
[6-[(2,6-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211130
(6-bromo-2-pyridinyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 103874986
azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 58210853
(3,5-dimethylpiperidin-1-yl)-(6-piperidin-1-yl-2-pyridinyl)methanone
CID 84573681
[6-[(3-methylazetidin-1-yl)methyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 177347694

Frequently Asked Questions

What is the IUPAC name of [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 58210803) is [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)c2cccc(CSc3cccc(Cl)c3Cl)n2)C1.
What is the InChIKey of [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is GHUJFIYYKUWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-13-9-14(2)11-24(10-13)20(25)17-7-3-5-15(23-17)12-26-18-8-4-6-16(21)19(18)22/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 409.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).