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

C27H30N4O2S2 — CID 59319596

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

5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 59319596) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 59319596
• Molecular Formula: C27H30N4O2S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.18
• IUPAC Name: 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)C(C#N)=C(SCC(=O)NC2CCC(C)CC2)N1
• InChI: InChI=1S/C27H30N4O2S2/c1-17-10-12-20(13-11-17)30-23(32)16-35-27-21(15-28)25(22-9-6-14-34-22)24(18(2)29-27)26(33)31-19-7-4-3-5-8-19/h3-9,14,17,20,25,29H,10-13,16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: KJDKUDCPROSFKW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 59319596) is 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)C(C#N)=C(SCC(=O)NC2CCC(C)CC2)N1.

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

The InChIKey is KJDKUDCPROSFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-17-10-12-20(13-11-17)30-23(32)16-35-27-21(15-28)25(22-9-6-14-34-22)24(18(2)29-27)26(33)31-19-7-4-3-5-8-19/h3-9,14,17,20,25,29H,10-13,16H2,1-2H3,(H,30,32)(H,31,33).

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

5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 506.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-2-methyl-6-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-N-phenyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 59319596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).