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

C14H15BrFN7O3 — CID 155565053

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155565053) has the molecular formula C14H15BrFN7O3 and a molecular weight of 428.22 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 155565053
• Molecular Formula: C14H15BrFN7O3
• Molecular Weight: 428.22 g/mol
• Exact Mass: 427.04
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: O=C1NCCN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C14H15BrFN7O3/c15-9-7-8(1-2-10(9)16)19-13(20-25)11-12(22-26-21-11)17-3-5-23-6-4-18-14(23)24/h1-2,7,25H,3-6H2,(H,17,22)(H,18,24)(H,19,20)
• InChIKey: IOCLJUYWBATRQY-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 127.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.22
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155565053) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is O=C1NCCN1CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

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

The InChIKey is IOCLJUYWBATRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN7O3/c15-9-7-8(1-2-10(9)16)19-13(20-25)11-12(22-26-21-11)17-3-5-23-6-4-18-14(23)24/h1-2,7,25H,3-6H2,(H,17,22)(H,18,24)(H,19,20).

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 428.22 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxoimidazolidin-1-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155565053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).