N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide

C20H18BrFN10O6 — CID 162668245

About N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide

N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide (PubChem CID 162668245) has the molecular formula C20H18BrFN10O6 and a molecular weight of 593.33 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide
• PubChem CID: 162668245
• Molecular Formula: C20H18BrFN10O6
• Molecular Weight: 593.33 g/mol
• Exact Mass: 592.06
• IUPAC Name: N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide
• SMILES: O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
• InChI: InChI=1S/C20H18BrFN10O6/c21-11-9-10(1-2-12(11)22)26-20(27-34)18-19(31-38-30-18)25-8-7-24-15(33)5-6-23-13-3-4-14(32(35)36)17-16(13)28-37-29-17/h1-4,9,23,34H,5-8H2,(H,24,33)(H,25,31)(H,26,27)
• InChIKey: XJITUAXHAOUEQZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 218.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.33
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide?

The IUPAC name of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide (CID 162668245) is N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide.

What is the SMILES notation for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide?

The canonical SMILES for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide is O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.

What is the InChIKey of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide?

The InChIKey is XJITUAXHAOUEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN10O6/c21-11-9-10(1-2-12(11)22)26-20(27-34)18-19(31-38-30-18)25-8-7-24-15(33)5-6-23-13-3-4-14(32(35)36)17-16(13)28-37-29-17/h1-4,9,23,34H,5-8H2,(H,24,33)(H,25,31)(H,26,27).

What are the key properties of N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide?

N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide has a molecular weight of 593.33 g/mol, XLogP of 2.50, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanamide is sourced from PubChem (CID 162668245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).