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

C29H44N4O2S2 — CID 140550705

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

5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 140550705) has the molecular formula C29H44N4O2S2 and a molecular weight of 544.83 g/mol. Its IUPAC name is 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 140550705
• Molecular Formula: C29H44N4O2S2
• Molecular Weight: 544.83 g/mol
• Exact Mass: 544.29
• IUPAC Name: 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)NC2CCCCC2)C(C2CCCS2)C(C#N)=C(SCC(=O)NC2CCC(C(C)C)CC2)N1
• InChI: InChI=1S/C29H44N4O2S2/c1-18(2)20-11-13-22(14-12-20)32-25(34)17-37-29-23(16-30)27(24-10-7-15-36-24)26(19(3)31-29)28(35)33-21-8-5-4-6-9-21/h18,20-22,24,27,31H,4-15,17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: QLNHXQGFRWQLMD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 94.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.83
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide (CID 140550705) is 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)NC2CCCCC2)C(C2CCCS2)C(C#N)=C(SCC(=O)NC2CCC(C(C)C)CC2)N1.

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

The InChIKey is QLNHXQGFRWQLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2S2/c1-18(2)20-11-13-22(14-12-20)32-25(34)17-37-29-23(16-30)27(24-10-7-15-36-24)26(19(3)31-29)28(35)33-21-8-5-4-6-9-21/h18,20-22,24,27,31H,4-15,17H2,1-3H3,(H,32,34)(H,33,35).

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

5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 544.83 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-cyclohexyl-2-methyl-6-[2-oxo-2-[(4-propan-2-ylcyclohexyl)amino]ethyl]sulfanyl-4-(thiolan-2-yl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 140550705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).