6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide

C21H25ClN2OS — CID 58210782

IUPAC6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide
SMILESCc1cccc(SCc2cccc(C(=O)NC3CCC(C)CC3)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS/c1-14-9-11-16(12-10-14)24-21(25)18-7-4-6-17(23-18)13-26-19-8-3-5-15(2)20(19)22/h3-8,14,16H,9-13H2,1-2H3,(H,24,25)
InChIKeySIRNBXYBDOOKJP-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.64
Rot. Bonds5

About 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide

6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide (PubChem CID 58210782) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide
PubChem CID58210782
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide
SMILESCc1cccc(SCc2cccc(C(=O)NC3CCC(C)CC3)n2)c1Cl
InChIInChI=1S/C21H25ClN2OS/c1-14-9-11-16(12-10-14)24-21(25)18-7-4-6-17(23-18)13-26-19-8-3-5-15(2)20(19)22/h3-8,14,16H,9-13H2,1-2H3,(H,24,25)
InChIKeySIRNBXYBDOOKJP-UHFFFAOYSA-N
XLogP5.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide?
The IUPAC name of 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide (CID 58210782) is 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide is Cc1cccc(SCc2cccc(C(=O)NC3CCC(C)CC3)n2)c1Cl.
What is the InChIKey of 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide?
The InChIKey is SIRNBXYBDOOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-14-9-11-16(12-10-14)24-21(25)18-7-4-6-17(23-18)13-26-19-8-3-5-15(2)20(19)22/h3-8,14,16H,9-13H2,1-2H3,(H,24,25).
What are the key properties of 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide?
6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide has a molecular weight of 388.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N-(4-methylcyclohexyl)pyridine-2-carboxamide is sourced from PubChem (CID 58210782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).