2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide

C17H19BrFN7O4 — CID 155237892

About 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide

2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 155237892) has the molecular formula C17H19BrFN7O4 and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 155237892
• Molecular Formula: C17H19BrFN7O4
• Molecular Weight: 484.29 g/mol
• Exact Mass: 483.07
• IUPAC Name: 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: CN(C)C(=O)C(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C17H19BrFN7O4/c1-25(2)16(27)17(28)26-7-9(8-26)6-20-14-13(23-30-24-14)15(22-29)21-10-3-4-12(19)11(18)5-10/h3-5,9,29H,6-8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JBARYVUQIMARHB-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 136.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.29
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide (CID 155237892) is 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

What is the InChIKey of 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is JBARYVUQIMARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN7O4/c1-25(2)16(27)17(28)26-7-9(8-26)6-20-14-13(23-30-24-14)15(22-29)21-10-3-4-12(19)11(18)5-10/h3-5,9,29H,6-8H2,1-2H3,(H,20,24)(H,21,22).

What are the key properties of 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide?

2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 484.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidin-1-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 155237892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).