N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide

C19H20BrFN8O4 — CID 146427675

About N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide

N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide (PubChem CID 146427675) has the molecular formula C19H20BrFN8O4 and a molecular weight of 523.32 g/mol. Its IUPAC name is N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
• PubChem CID: 146427675
• Molecular Formula: C19H20BrFN8O4
• Molecular Weight: 523.32 g/mol
• Exact Mass: 522.08
• IUPAC Name: N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
• SMILES: N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1
• InChI: InChI=1S/C19H20BrFN8O4/c20-12-9-11(5-6-13(12)21)29-16(28-32-19(29)31)14-15(27-33-26-14)23-7-2-8-24-18(22)25-17(30)10-3-1-4-10/h5-6,9-10H,1-4,7-8H2,(H,23,27)(H3,22,24,25,30)
• InChIKey: VOVMTECWYGAOOD-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 166.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.32
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The IUPAC name of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide (CID 146427675) is N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The canonical SMILES for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide is N/C(=N\CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)NC(=O)C1CCC1.

What is the InChIKey of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

The InChIKey is VOVMTECWYGAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN8O4/c20-12-9-11(5-6-13(12)21)29-16(28-32-19(29)31)14-15(27-33-26-14)23-7-2-8-24-18(22)25-17(30)10-3-1-4-10/h5-6,9-10H,1-4,7-8H2,(H,23,27)(H3,22,24,25,30).

What are the key properties of N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide?

N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide has a molecular weight of 523.32 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide is sourced from PubChem (CID 146427675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).