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

C27H40N4O3S2 — CID 140550696

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

5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 140550696) has the molecular formula C27H40N4O3S2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 140550696
• Molecular Formula: C27H40N4O3S2
• Molecular Weight: 532.78 g/mol
• Exact Mass: 532.25
• IUPAC Name: 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: COC1CCCC(NC(=O)CSC2=C(C#N)C(C3CCSC3)C(C(=O)NC3CCCCC3)=C(C)N2)C1
• InChI: InChI=1S/C27H40N4O3S2/c1-17-24(26(33)31-19-7-4-3-5-8-19)25(18-11-12-35-15-18)22(14-28)27(29-17)36-16-23(32)30-20-9-6-10-21(13-20)34-2/h18-21,25,29H,3-13,15-16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: XBVSSACIOAGKCY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 103.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.78
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide (CID 140550696) is 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is COC1CCCC(NC(=O)CSC2=C(C#N)C(C3CCSC3)C(C(=O)NC3CCCCC3)=C(C)N2)C1.

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

The InChIKey is XBVSSACIOAGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3S2/c1-17-24(26(33)31-19-7-4-3-5-8-19)25(18-11-12-35-15-18)22(14-28)27(29-17)36-16-23(32)30-20-9-6-10-21(13-20)34-2/h18-21,25,29H,3-13,15-16H2,1-2H3,(H,30,32)(H,31,33).

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

5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 532.78 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-cyclohexyl-6-[2-[(3-methoxycyclohexyl)amino]-2-oxoethyl]sulfanyl-2-methyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 140550696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).