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

C26H24N4O5 — CID 17110651

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

N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17110651) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17110651
• Molecular Formula: C26H24N4O5
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1
• InChI: InChI=1S/C26H24N4O5/c1-2-17-6-9-24-21(14-17)28-26(35-24)19-4-3-5-20(15-19)27-25(31)18-7-8-22(23(16-18)30(32)33)29-10-12-34-13-11-29/h3-9,14-16H,2,10-13H2,1H3,(H,27,31)
• InChIKey: QJEOPGGQMYAUGT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.05
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-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17110651) is N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1.

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

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

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

N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 472.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17110651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).