4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H12BrFN10O5 — CID 137298245

About 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137298245) has the molecular formula C15H12BrFN10O5 and a molecular weight of 511.23 g/mol. Its IUPAC name is 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 137298245
• Molecular Formula: C15H12BrFN10O5
• Molecular Weight: 511.23 g/mol
• Exact Mass: 510.02
• IUPAC Name: 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
• SMILES: Nc1nonc1/C(=N/CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C15H12BrFN10O5/c16-7-5-6(1-2-8(7)17)27-14(26-30-15(27)28)10-13(25-32-23-10)20-4-3-19-12(21-29)9-11(18)24-31-22-9/h1-2,5,29H,3-4H2,(H2,18,24)(H,19,21)(H,20,25)
• InChIKey: MRPGGCAHRGJJQE-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 208.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.23
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137298245) is 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1nonc1/C(=N/CCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NO.

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

The InChIKey is MRPGGCAHRGJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN10O5/c16-7-5-6(1-2-8(7)17)27-14(26-30-15(27)28)10-13(25-32-23-10)20-4-3-19-12(21-29)9-11(18)24-31-22-9/h1-2,5,29H,3-4H2,(H2,18,24)(H,19,21)(H,20,25).

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

4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 511.23 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N'-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137298245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).