5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene

C60H58N18O6 — CID 161204124

About 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene

5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene (PubChem CID 161204124) has the molecular formula C60H58N18O6 and a molecular weight of 1127.24 g/mol. Its IUPAC name is 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene.

Molecular Properties

• Compound Name: 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene
• PubChem CID: 161204124
• Molecular Formula: C60H58N18O6
• Molecular Weight: 1127.24 g/mol
• Exact Mass: 1126.48
• IUPAC Name: 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene
• SMILES: Cc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.O=C=Nc1ccccc1
• InChI: InChI=1S/C30H29N9O3.C23H24N8O2.C7H5NO/c1-19-17-21(38-13-15-39(16-14-38)30(42)33-20-7-3-2-4-8-20)11-12-22(19)34-27(40)25-26(32-18-31-25)28(41)37-29-35-23-9-5-6-10-24(23)36-29;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23;9-6-8-7-4-2-1-3-5-7/h2-12,17-18H,13-16H2,1H3,(H,31,32)(H,33,42)(H,34,40)(H2,35,36,37,41);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33);1-5H
• InChIKey: UVJILLJNAMAREG-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 311.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.24
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene?

The IUPAC name of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene (CID 161204124) is 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene.

What is the SMILES notation for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene?

The canonical SMILES for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene is Cc1cc(N2CCN(C(=O)Nc3ccccc3)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.O=C=Nc1ccccc1.

What is the InChIKey of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene?

The InChIKey is UVJILLJNAMAREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3.C23H24N8O2.C7H5NO/c1-19-17-21(38-13-15-39(16-14-38)30(42)33-20-7-3-2-4-8-20)11-12-22(19)34-27(40)25-26(32-18-31-25)28(41)37-29-35-23-9-5-6-10-24(23)36-29;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23;9-6-8-7-4-2-1-3-5-7/h2-12,17-18H,13-16H2,1H3,(H,31,32)(H,33,42)(H,34,40)(H2,35,36,37,41);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33);1-5H.

What are the key properties of 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene?

5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene has a molecular weight of 1127.24 g/mol, XLogP of 8.62, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene is sourced from PubChem (CID 161204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).