3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

C29H38N4O3S — CID 172617744

About 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (PubChem CID 172617744) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• PubChem CID: 172617744
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
• SMILES: CNS.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)NC56CC5(C)C6)C4)cc3)ccc2n1C.O=CO
• InChI: InChI=1S/C27H31N3O.CH5NS.CH2O2/c1-17-28-23-14-21(11-12-24(23)30(17)3)19-9-7-18(8-10-19)20-5-4-6-22(13-20)25(31)29-27-15-26(27,2)16-27;1-2-3;2-1-3/h7-12,14,20,22H,4-6,13,15-16H2,1-3H3,(H,29,31);2-3H,1H3;1H,(H,2,3)
• InChIKey: GPSCPUNNCOCOLL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	5.24
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-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The IUPAC name of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (CID 172617744) is 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

What is the SMILES notation for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The canonical SMILES for 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is CNS.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)NC56CC5(C)C6)C4)cc3)ccc2n1C.O=CO.

What is the InChIKey of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

The InChIKey is GPSCPUNNCOCOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.CH5NS.CH2O2/c1-17-28-23-14-21(11-12-24(23)30(17)3)19-9-7-18(8-10-19)20-5-4-6-22(13-20)25(31)29-27-15-26(27,2)16-27;1-2-3;2-1-3/h7-12,14,20,22H,4-6,13,15-16H2,1-3H3,(H,29,31);2-3H,1H3;1H,(H,2,3).

What are the key properties of 3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine has a molecular weight of 522.72 g/mol, XLogP of 5.24, 4 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-(3-methyl-1-bicyclo[1.1.0]butanyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is sourced from PubChem (CID 172617744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).