3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

C32H40N4O3S — CID 172618436

About 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (PubChem CID 172618436) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• PubChem CID: 172618436
• Molecular Formula: C32H40N4O3S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.28
• IUPAC Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• SMILES: CCc1ccc(NC(=O)C2CCCC(c3ccc(-c4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.CNS.O=CO
• InChI: InChI=1S/C30H33N3O.CH5NS.CH2O2/c1-4-21-8-15-27(16-9-21)32-30(34)26-7-5-6-24(18-26)22-10-12-23(13-11-22)25-14-17-29-28(19-25)31-20(2)33(29)3;1-2-3;2-1-3/h8-17,19,24,26H,4-7,18H2,1-3H3,(H,32,34);2-3H,1H3;1H,(H,2,3)
• InChIKey: ONVAUSDXRQHGCS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (CID 172618436) is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

What is the SMILES notation for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The canonical SMILES for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is CCc1ccc(NC(=O)C2CCCC(c3ccc(-c4ccc5c(c4)nc(C)n5C)cc3)C2)cc1.CNS.O=CO.

What is the InChIKey of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The InChIKey is ONVAUSDXRQHGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O.CH5NS.CH2O2/c1-4-21-8-15-27(16-9-21)32-30(34)26-7-5-6-24(18-26)22-10-12-23(13-11-22)25-14-17-29-28(19-25)31-20(2)33(29)3;1-2-3;2-1-3/h8-17,19,24,26H,4-7,18H2,1-3H3,(H,32,34);2-3H,1H3;1H,(H,2,3).

What are the key properties of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine has a molecular weight of 560.76 g/mol, XLogP of 6.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is sourced from PubChem (CID 172618436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).