[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

C20H22Cl2N2OS — CID 58211607

IUPAC[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-13-3-5-24(6-4-13)20(25)16-8-15(10-23-11-16)12-26-19-7-14(2)17(21)9-18(19)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyKRMKUYNNSDAUJS-UHFFFAOYSA-N
MW409.38 g/mol
LogP5.86
Rot. Bonds4

About [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone

[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 58211607) has the molecular formula C20H22Cl2N2OS and a molecular weight of 409.38 g/mol. Its IUPAC name is [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID58211607
Molecular FormulaC20H22Cl2N2OS
Molecular Weight409.38 g/mol
Exact Mass408.08
IUPAC Name[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)c(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N2OS/c1-13-3-5-24(6-4-13)20(25)16-8-15(10-23-11-16)12-26-19-7-14(2)17(21)9-18(19)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyKRMKUYNNSDAUJS-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210974
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211000
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210563
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
(5-ethyl-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 71290322
[5-(3,5-dichloroanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227164
[5-(4-ethylanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227088
N-(3,4-dichlorophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103278
[5-(4-methylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226257
N-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103238
(4-chloro-6-methyl-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 81225286
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948

Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone (CID 58211607) is [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(SCc2cncc(C(=O)N3CCC(C)CC3)c2)c(Cl)cc1Cl.
What is the InChIKey of [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is KRMKUYNNSDAUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2OS/c1-13-3-5-24(6-4-13)20(25)16-8-15(10-23-11-16)12-26-19-7-14(2)17(21)9-18(19)22/h7-11,13H,3-6,12H2,1-2H3.
What are the key properties of [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone?
[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 409.38 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 58211607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).