N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H22N4O4 — CID 2945169

About N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 2945169) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 2945169
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)oc2c1
• InChI: InChI=1S/C25H22N4O4/c1-16-4-10-20-23(14-16)33-25(27-20)17-5-8-19(9-6-17)26-24(30)18-7-11-21(22(15-18)29(31)32)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,26,30)
• InChIKey: OWXYGJUCJCWDSV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 2945169) is N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)oc2c1.

What is the InChIKey of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is OWXYGJUCJCWDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-4-10-20-23(14-16)33-25(27-20)17-5-8-19(9-6-17)26-24(30)18-7-11-21(22(15-18)29(31)32)28-12-2-3-13-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,26,30).

What are the key properties of N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 442.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2945169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).