2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C74H85Br3ClF7N36O24S3 — CID 161379856

About 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 161379856) has the molecular formula C74H85Br3ClF7N36O24S3 and a molecular weight of 2367.07 g/mol. Its IUPAC name is 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 161379856
• Molecular Formula: C74H85Br3ClF7N36O24S3
• Molecular Weight: 2367.07 g/mol
• Exact Mass: 2362.28
• IUPAC Name: 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: CN(C)C(=O)C(=O)N1CC(N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)C(=O)C(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(C(F)(F)F)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2cccc(Br)c2)NO)C1
• InChI: InChI=1S/C17H20BrFN8O4.C17H19BrFN7O5.C14H15F4N7O5S.C13H16BrN7O5S.C13H15ClFN7O5S/c1-26(2)15(28)16(29)27-7-17(20,8-27)6-21-13-12(24-31-25-13)14(23-30)22-9-3-4-11(19)10(18)5-9;1-25(2)15(27)16(28)26-7-17(29,8-26)6-20-13-12(23-31-24-13)14(22-30)21-9-3-4-11(19)10(18)5-9;15-9-2-1-7(3-8(9)14(16,17)18)21-12(22-27)10-11(24-30-23-10)20-4-13(26)5-25(6-13)31(19,28)29;14-8-2-1-3-9(4-8)17-12(18-23)10-11(20-26-19-10)16-5-13(22)6-21(7-13)27(15,24)25;14-8-3-7(1-2-9(8)15)18-12(19-24)10-11(21-27-20-10)17-4-13(23)5-22(6-13)28(16,25)26/h3-5,30H,6-8,20H2,1-2H3,(H,21,25)(H,22,23);3-5,29-30H,6-8H2,1-2H3,(H,20,24)(H,21,22);1-3,26-27H,4-6H2,(H,20,24)(H,21,22)(H2,19,28,29);1-4,22-23H,5-7H2,(H,16,20)(H,17,18)(H2,15,24,25);1-3,23-24H,4-6H2,(H,17,21)(H,18,19)(H2,16,25,26)
• InChIKey: VROSABUZRSOKLK-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 856.23 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 45
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.07
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	45

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-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 161379856) is 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is CN(C)C(=O)C(=O)N1CC(N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CN(C)C(=O)C(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(C(F)(F)F)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Cl)c2)NO)C1.NS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2cccc(Br)c2)NO)C1.

What is the InChIKey of 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is VROSABUZRSOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O4.C17H19BrFN7O5.C14H15F4N7O5S.C13H16BrN7O5S.C13H15ClFN7O5S/c1-26(2)15(28)16(29)27-7-17(20,8-27)6-21-13-12(24-31-25-13)14(23-30)22-9-3-4-11(19)10(18)5-9;1-25(2)15(27)16(28)26-7-17(29,8-26)6-20-13-12(23-31-24-13)14(22-30)21-9-3-4-11(19)10(18)5-9;15-9-2-1-7(3-8(9)14(16,17)18)21-12(22-27)10-11(24-30-23-10)20-4-13(26)5-25(6-13)31(19,28)29;14-8-2-1-3-9(4-8)17-12(18-23)10-11(20-26-19-10)16-5-13(22)6-21(7-13)27(15,24)25;14-8-3-7(1-2-9(8)15)18-12(19-24)10-11(21-27-20-10)17-4-13(23)5-22(6-13)28(16,25)26/h3-5,30H,6-8,20H2,1-2H3,(H,21,25)(H,22,23);3-5,29-30H,6-8H2,1-2H3,(H,20,24)(H,21,22);1-3,26-27H,4-6H2,(H,20,24)(H,21,22)(H2,19,28,29);1-4,22-23H,5-7H2,(H,16,20)(H,17,18)(H2,15,24,25);1-3,23-24H,4-6H2,(H,17,21)(H,18,19)(H2,16,25,26).

What are the key properties of 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?

2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 2367.07 g/mol, XLogP of -0.75, 28 rotatable bonds, 23 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-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]-3-hydroxyazetidin-1-yl]-N,N-dimethyl-2-oxoacetamide;N'-(3-bromophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 161379856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).