[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone

C20H22Cl2N2OS — CID 58210539

IUPAC[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(SCc2cccc(C(=O)N3CCCCC3C)n2)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-13-10-17(22)19(11-16(13)21)26-12-15-7-5-8-18(23-15)20(25)24-9-4-3-6-14(24)2/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3
InChIKeyFAOYMFUHVAWLJD-UHFFFAOYSA-N
MW409.38 g/mol
LogP6.00
Rot. Bonds4

About [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone

[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 58210539) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID58210539
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone
SMILESCc1cc(Cl)c(SCc2cccc(C(=O)N3CCCCC3C)n2)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-13-10-17(22)19(11-16(13)21)26-12-15-7-5-8-18(23-15)20(25)24-9-4-3-6-14(24)2/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3
InChIKeyFAOYMFUHVAWLJD-UHFFFAOYSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone (CID 58210539) is [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone is Cc1cc(Cl)c(SCc2cccc(C(=O)N3CCCCC3C)n2)cc1Cl.
What is the InChIKey of [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is FAOYMFUHVAWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-13-10-17(22)19(11-16(13)21)26-12-15-7-5-8-18(23-15)20(25)24-9-4-3-6-14(24)2/h5,7-8,10-11,14H,3-4,6,9,12H2,1-2H3.
What are the key properties of [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone?
[6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 409.38 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,5-dichloro-4-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58210539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).