N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide

C26H24N4O5 — CID 17110888

About N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17110888) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17110888
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3o2)c1
• InChI: InChI=1S/C26H24N4O5/c1-16-11-17(2)13-19(12-16)26-28-21-15-20(4-6-24(21)35-26)27-25(31)18-3-5-22(23(14-18)30(32)33)29-7-9-34-10-8-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31)
• InChIKey: FFIPPYFWCJOGBX-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17110888) is N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)ccc3o2)c1.

What is the InChIKey of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is FFIPPYFWCJOGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-16-11-17(2)13-19(12-16)26-28-21-15-20(4-6-24(21)35-26)27-25(31)18-3-5-22(23(14-18)30(32)33)29-7-9-34-10-8-29/h3-6,11-15H,7-10H2,1-2H3,(H,27,31).

What are the key properties of N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 472.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17110888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).