N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H13BrFN7O3 — CID 176517294

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 176517294) has the molecular formula C15H13BrFN7O3 and a molecular weight of 438.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 176517294
• Molecular Formula: C15H13BrFN7O3
• Molecular Weight: 438.22 g/mol
• Exact Mass: 437.02
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=C=C1NC=CN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C15H13BrFN7O3/c16-10-7-9(1-2-11(10)17)20-15(21-26)13-14(23-27-22-13)19-4-6-24-5-3-18-12(24)8-25/h1-3,5,7,18,26H,4,6H2,(H,19,23)(H,20,21)
• InChIKey: FLCVNVPUPKRCIF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 127.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.22
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 176517294) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=C=C1NC=CN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is FLCVNVPUPKRCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN7O3/c16-10-7-9(1-2-11(10)17)20-15(21-26)13-14(23-27-22-13)19-4-6-24-5-3-18-12(24)8-25/h1-3,5,7,18,26H,4,6H2,(H,19,23)(H,20,21).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 438.22 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[2-(oxomethylidene)-1H-imidazol-3-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 176517294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).