N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

C23H13BrN4O5 — CID 17117249

About N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17117249) has the molecular formula C23H13BrN4O5 and a molecular weight of 505.28 g/mol. Its IUPAC name is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17117249
• Molecular Formula: C23H13BrN4O5
• Molecular Weight: 505.28 g/mol
• Exact Mass: 504.01
• IUPAC Name: N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C23H13BrN4O5/c24-15-8-14(11-25-12-15)23-27-18-10-16(4-5-20(18)33-23)26-22(29)21-7-6-19(32-21)13-2-1-3-17(9-13)28(30)31/h1-12H,(H,26,29)
• InChIKey: QLYKOFLGTVYIEQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.28
LogP ≤ 5	6.07
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-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17117249) is N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is QLYKOFLGTVYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O5/c24-15-8-14(11-25-12-15)23-27-18-10-16(4-5-20(18)33-23)26-22(29)21-7-6-19(32-21)13-2-1-3-17(9-13)28(30)31/h1-12H,(H,26,29).

What are the key properties of N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 505.28 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17117249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).