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

C27H39ClN4O2S2 — CID 140550728

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

N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 140550728) has the molecular formula C27H39ClN4O2S2 and a molecular weight of 551.22 g/mol. Its IUPAC name is N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 140550728
• Molecular Formula: C27H39ClN4O2S2
• Molecular Weight: 551.22 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCCS2)C(C#N)=C(SCC(=O)NC2CCCC(C)C2)N1
• InChI: InChI=1S/C27H39ClN4O2S2/c1-16-5-3-6-20(13-16)31-23(33)15-36-27-21(14-29)25(22-7-4-12-35-22)24(17(2)30-27)26(34)32-19-10-8-18(28)9-11-19/h16,18-20,22,25,30H,3-13,15H2,1-2H3,(H,31,33)(H,32,34)
• InChIKey: ZZBIXFOZUTWYLP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.22
LogP ≤ 5	5.20
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)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 140550728) is N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)NC2CCC(Cl)CC2)C(C2CCCS2)C(C#N)=C(SCC(=O)NC2CCCC(C)C2)N1.

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

The InChIKey is ZZBIXFOZUTWYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O2S2/c1-16-5-3-6-20(13-16)31-23(33)15-36-27-21(14-29)25(22-7-4-12-35-22)24(17(2)30-27)26(34)32-19-10-8-18(28)9-11-19/h16,18-20,22,25,30H,3-13,15H2,1-2H3,(H,31,33)(H,32,34).

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

N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 551.22 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorocyclohexyl)-5-cyano-2-methyl-6-[2-[(3-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 140550728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).