2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide

C36H23N5O5 — CID 135528184

About 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide

2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide (PubChem CID 135528184) has the molecular formula C36H23N5O5 and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide
• PubChem CID: 135528184
• Molecular Formula: C36H23N5O5
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.17
• IUPAC Name: 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide
• SMILES: O=C(c1ccccc1)c1ccc2[nH]c(-c3ccccc3C(=O)Nc3ccc(-c4cc(-c5cccc([N+](=O)[O-])c5)on4)cc3)nc2c1
• InChI: InChI=1S/C36H23N5O5/c42-34(23-7-2-1-3-8-23)25-15-18-30-32(20-25)39-35(38-30)28-11-4-5-12-29(28)36(43)37-26-16-13-22(14-17-26)31-21-33(46-40-31)24-9-6-10-27(19-24)41(44)45/h1-21H,(H,37,43)(H,38,39)
• InChIKey: OWEXIFJNSULTHS-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 144.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide?

The IUPAC name of 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide (CID 135528184) is 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide.

What is the SMILES notation for 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide?

The canonical SMILES for 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide is O=C(c1ccccc1)c1ccc2[nH]c(-c3ccccc3C(=O)Nc3ccc(-c4cc(-c5cccc([N+](=O)[O-])c5)on4)cc3)nc2c1.

What is the InChIKey of 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide?

The InChIKey is OWEXIFJNSULTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5O5/c42-34(23-7-2-1-3-8-23)25-15-18-30-32(20-25)39-35(38-30)28-11-4-5-12-29(28)36(43)37-26-16-13-22(14-17-26)31-21-33(46-40-31)24-9-6-10-27(19-24)41(44)45/h1-21H,(H,37,43)(H,38,39).

What are the key properties of 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide?

2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide has a molecular weight of 605.61 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzoyl-1H-benzimidazol-2-yl)-N-[4-[5-(3-nitrophenyl)-1,2-oxazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 135528184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).