N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide

C27H38Cl2N4O2S2 — CID 140550700

About N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide

N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 140550700) has the molecular formula C27H38Cl2N4O2S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 140550700
• Molecular Formula: C27H38Cl2N4O2S2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 584.18
• IUPAC Name: N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCSC2)C(C#N)=C(SCC(=O)NC2CCC(C)C(Cl)C2)N1
• InChI: InChI=1S/C27H38Cl2N4O2S2/c1-15-3-6-20(11-22(15)29)32-23(34)14-37-27-21(12-30)25(17-9-10-36-13-17)24(16(2)31-27)26(35)33-19-7-4-18(28)5-8-19/h15,17-20,22,25,31H,3-11,13-14H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: OUAJFMQSKUFQCB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (CID 140550700) is N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCSC2)C(C#N)=C(SCC(=O)NC2CCC(C)C(Cl)C2)N1.

What is the InChIKey of N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?

The InChIKey is OUAJFMQSKUFQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N4O2S2/c1-15-3-6-20(11-22(15)29)32-23(34)14-37-27-21(12-30)25(17-9-10-36-13-17)24(16(2)31-27)26(35)33-19-7-4-18(28)5-8-19/h15,17-20,22,25,31H,3-11,13-14H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide?

N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorocyclohexyl)-6-[2-[(3-chloro-4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 140550700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).