4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide

C32H44N6O3S — CID 71199074

About 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide

4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide (PubChem CID 71199074) has the molecular formula C32H44N6O3S and a molecular weight of 592.81 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
• PubChem CID: 71199074
• Molecular Formula: C32H44N6O3S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.32
• IUPAC Name: 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
• SMILES: CSCCOCn1cc(C#N)nc1C(=O)Nc1ccc(C2CCN(CCN3CCOCC3)CC2)cc1C1=CCCCC1
• InChI: InChI=1S/C32H44N6O3S/c1-42-20-19-41-24-38-23-28(22-33)34-31(38)32(39)35-30-8-7-27(21-29(30)26-5-3-2-4-6-26)25-9-11-36(12-10-25)13-14-37-15-17-40-18-16-37/h5,7-8,21,23,25H,2-4,6,9-20,24H2,1H3,(H,35,39)
• InChIKey: XOECOTFZLRAWDF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide?

The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide (CID 71199074) is 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide.

What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide?

The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide is CSCCOCn1cc(C#N)nc1C(=O)Nc1ccc(C2CCN(CCN3CCOCC3)CC2)cc1C1=CCCCC1.

What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide?

The InChIKey is XOECOTFZLRAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O3S/c1-42-20-19-41-24-38-23-28(22-33)34-31(38)32(39)35-30-8-7-27(21-29(30)26-5-3-2-4-6-26)25-9-11-36(12-10-25)13-14-37-15-17-40-18-16-37/h5,7-8,21,23,25H,2-4,6,9-20,24H2,1H3,(H,35,39).

What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide?

4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 592.81 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 71199074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).