N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide

C31H47ClN4O2S — CID 140550712

About N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide

N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 140550712) has the molecular formula C31H47ClN4O2S and a molecular weight of 575.26 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 140550712
• Molecular Formula: C31H47ClN4O2S
• Molecular Weight: 575.26 g/mol
• Exact Mass: 574.31
• IUPAC Name: N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCCCC2)C(C#N)=C(SCC(=O)NC2CCC(C(C)C)CC2)N1
• InChI: InChI=1S/C31H47ClN4O2S/c1-19(2)21-9-13-24(14-10-21)35-27(37)18-39-31-26(17-33)29(22-7-5-4-6-8-22)28(20(3)34-31)30(38)36-25-15-11-23(32)12-16-25/h19,21-25,29,34H,4-16,18H2,1-3H3,(H,35,37)(H,36,38)
• InChIKey: RDMKLONAZOHBTE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.26
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide (CID 140550712) is N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCCCC2)C(C#N)=C(SCC(=O)NC2CCC(C(C)C)CC2)N1.

What is the InChIKey of N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

The InChIKey is RDMKLONAZOHBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN4O2S/c1-19(2)21-9-13-24(14-10-21)35-27(37)18-39-31-26(17-33)29(22-7-5-4-6-8-22)28(20(3)34-31)30(38)36-25-15-11-23(32)12-16-25/h19,21-25,29,34H,4-16,18H2,1-3H3,(H,35,37)(H,36,38).

What are the key properties of N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide?

N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 575.26 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorocyclohexyl)-5-cyano-4-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 140550712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).