N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide

C26H24N4O4 — CID 4680727

About N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 4680727) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 4680727
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24N4O4/c1-17-9-10-19(26-28-20-7-3-4-8-24(20)34-26)15-21(17)27-25(31)18-11-12-22(23(16-18)30(32)33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H,27,31)
• InChIKey: WZGZYXGXURIWNM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	5.95
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-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 4680727) is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is WZGZYXGXURIWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17-9-10-19(26-28-20-7-3-4-8-24(20)34-26)15-21(17)27-25(31)18-11-12-22(23(16-18)30(32)33)29-13-5-2-6-14-29/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3,(H,27,31).

What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 456.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 4680727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).