2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine

C33H40N4O3S — CID 172617946

About 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine

2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine (PubChem CID 172617946) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine.

Molecular Properties

• Compound Name: 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine
• PubChem CID: 172617946
• Molecular Formula: C33H40N4O3S
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.28
• IUPAC Name: 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine
• SMILES: CNS.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(C)C)cc5)C4C(=O)O)cc3)ccc2n1C
• InChI: InChI=1S/C32H35N3O3.CH5NS/c1-19(2)21-12-15-25(16-13-21)34-31(36)27-7-5-6-26(30(27)32(37)38)23-10-8-22(9-11-23)24-14-17-29-28(18-24)33-20(3)35(29)4;1-2-3/h8-19,26-27,30H,5-7H2,1-4H3,(H,34,36)(H,37,38);2-3H,1H3
• InChIKey: WWCAMBBHIPXJGS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine?

The IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine (CID 172617946) is 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine.

What is the SMILES notation for 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine?

The canonical SMILES for 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine is CNS.Cc1nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(C)C)cc5)C4C(=O)O)cc3)ccc2n1C.

What is the InChIKey of 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine?

The InChIKey is WWCAMBBHIPXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3.CH5NS/c1-19(2)21-12-15-25(16-13-21)34-31(36)27-7-5-6-26(30(27)32(37)38)23-10-8-22(9-11-23)24-14-17-29-28(18-24)33-20(3)35(29)4;1-2-3/h8-19,26-27,30H,5-7H2,1-4H3,(H,34,36)(H,37,38);2-3H,1H3.

What are the key properties of 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine?

2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine has a molecular weight of 572.78 g/mol, XLogP of 6.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid;N-methylthiohydroxylamine is sourced from PubChem (CID 172617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).