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

C22H24BrFN8O3 — CID 160631855

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

N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 160631855) has the molecular formula C22H24BrFN8O3 and a molecular weight of 547.39 g/mol. Its IUPAC name is N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 160631855
• Molecular Formula: C22H24BrFN8O3
• Molecular Weight: 547.39 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1ccc(/N=C(\NO)c2nonc2NCCC/N=C(\N)NC(=O)Cc2ccc(F)cc2)cc1Br
• InChI: InChI=1S/C22H24BrFN8O3/c1-13-3-8-16(12-17(13)23)28-21(30-34)19-20(32-35-31-19)26-9-2-10-27-22(25)29-18(33)11-14-4-6-15(24)7-5-14/h3-8,12,34H,2,9-11H2,1H3,(H,26,32)(H,28,30)(H3,25,27,29,33)
• InChIKey: WBTNXYZSWKLZLK-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 163.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.39
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide (CID 160631855) is N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is Cc1ccc(/N=C(\NO)c2nonc2NCCC/N=C(\N)NC(=O)Cc2ccc(F)cc2)cc1Br.

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

The InChIKey is WBTNXYZSWKLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN8O3/c1-13-3-8-16(12-17(13)23)28-21(30-34)19-20(32-35-31-19)26-9-2-10-27-22(25)29-18(33)11-14-4-6-15(24)7-5-14/h3-8,12,34H,2,9-11H2,1H3,(H,26,32)(H,28,30)(H3,25,27,29,33).

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

N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 547.39 g/mol, XLogP of 2.81, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[3-[[4-[N'-(3-bromo-4-methylphenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 160631855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).