pentyl 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]carbamate

C20H24BrFN8O5 — CID 146427678

About pentyl 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]carbamate

pentyl 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]carbamate (PubChem CID 146427678) has the molecular formula C20H24BrFN8O5 and a molecular weight of 555.37 g/mol. Its IUPAC name is pentyl 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]carbamate.

Molecular Properties

• Compound Name: pentyl 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]carbamate
• PubChem CID: 146427678
• Molecular Formula: C20H24BrFN8O5
• Molecular Weight: 555.37 g/mol
• Exact Mass: 554.10
• IUPAC Name: pentyl 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]carbamate
• SMILES: CCCCCOC(=O)N/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C20H24BrFN8O5/c1-2-3-4-10-33-19(31)26-18(23)25-9-5-8-24-16-15(27-35-28-16)17-29-34-20(32)30(17)12-6-7-14(22)13(21)11-12/h6-7,11H,2-5,8-10H2,1H3,(H,24,28)(H3,23,25,26,31)
• InChIKey: FMCOWBIUIRBFBC-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 175.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.37
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 pentyl 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]carbamate?

The IUPAC name of pentyl 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]carbamate (CID 146427678) is pentyl 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]carbamate.

What is the SMILES notation for pentyl 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]carbamate?

The canonical SMILES for pentyl 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]carbamate is CCCCCOC(=O)N/C(N)=N/CCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of pentyl 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]carbamate?

The InChIKey is FMCOWBIUIRBFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrFN8O5/c1-2-3-4-10-33-19(31)26-18(23)25-9-5-8-24-16-15(27-35-28-16)17-29-34-20(32)30(17)12-6-7-14(22)13(21)11-12/h6-7,11H,2-5,8-10H2,1H3,(H,24,28)(H3,23,25,26,31).

What are the key properties of pentyl 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]carbamate?

pentyl 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]carbamate has a molecular weight of 555.37 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 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]carbamate is sourced from PubChem (CID 146427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).