1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone

C62H72Cl3N7O4S3 — CID 123368953

IUPAC1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1.Cc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl
InChIInChI=1S/2C21H25ClN2OS.C20H22ClN3O2S/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;1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22;1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3;6-9,11-12,17H,3-5,10,13-14H2,1-2H3;2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25)
InChIKeyNAZUTXLFUYNORQ-UHFFFAOYSA-N
MW1181.86 g/mol
LogP15.15
Rot. Bonds14

About 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone

1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 123368953) has the molecular formula C62H72Cl3N7O4S3 and a molecular weight of 1181.86 g/mol. Its IUPAC name is 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID123368953
Molecular FormulaC62H72Cl3N7O4S3
Molecular Weight1181.86 g/mol
Exact Mass1179.39
IUPAC Name1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1.Cc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl
InChIInChI=1S/2C21H25ClN2OS.C20H22ClN3O2S/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;1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22;1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3;6-9,11-12,17H,3-5,10,13-14H2,1-2H3;2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25)
InChIKeyNAZUTXLFUYNORQ-UHFFFAOYSA-N
XLogP15.15
TPSA142.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.86
LogP ≤ 515.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone (CID 123368953) is 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1cccc(CSc2cccc(C)c2Cl)n1.Cc1cccc(SCc2cccc(C(=O)N3C(C)CCCC3C)n2)c1Cl.Cc1cccc(SCc2cccc(C(=O)N3CCCC(C(N)=O)C3)n2)c1Cl.
What is the InChIKey of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is NAZUTXLFUYNORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClN2OS.C20H22ClN3O2S/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;1-3-17-10-4-5-13-24(17)21(25)18-11-7-9-16(23-18)14-26-19-12-6-8-15(2)20(19)22;1-13-5-2-9-17(18(13)21)27-12-15-7-3-8-16(23-15)20(26)24-10-4-6-14(11-24)19(22)25/h4,6-7,10-12,15-16H,5,8-9,13H2,1-3H3;6-9,11-12,17H,3-5,10,13-14H2,1-2H3;2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,22,25).
What are the key properties of 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone?
1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 1181.86 g/mol, XLogP of 15.15, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]pyridine-2-carbonyl]piperidine-3-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 123368953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).