N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C28H36N4OS — CID 58994409

About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994409) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 58994409
• Molecular Formula: C28H36N4OS
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.26
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C28H36N4OS/c1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(28(4,5)19-32-13-15-34-16-14-32)17-23(24)20-9-11-27(2,3)12-10-20/h1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33)
• InChIKey: RIUBUHBKPXIPQY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994409) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C(C)(C)CN3CCSCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is RIUBUHBKPXIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-6-22-18-29-25(30-22)26(33)31-24-8-7-21(28(4,5)19-32-13-15-34-16-14-32)17-23(24)20-9-11-27(2,3)12-10-20/h1,7-9,17-18H,10-16,19H2,2-5H3,(H,29,30)(H,31,33).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 476.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-1-thiomorpholin-4-ylpropan-2-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).