4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate

C73H84Br5F5N30O14S — CID 160535795

About 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate

4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate (PubChem CID 160535795) has the molecular formula C73H84Br5F5N30O14S and a molecular weight of 2132.25 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate
• PubChem CID: 160535795
• Molecular Formula: C73H84Br5F5N30O14S
• Molecular Weight: 2132.25 g/mol
• Exact Mass: 2126.23
• IUPAC Name: 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCCC1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCNC1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CNC1
• InChI: InChI=1S/C18H22BrFN6O4.C15H17BrFN5O2.C14H16BrFN6O2.C13H15BrFN7O4S.C13H14BrFN6O2/c1-18(2,3)29-17(27)26-8-10(9-26)7-21-15-14(24-30-25-15)16(23-28)22-11-4-5-13(20)12(19)6-11;16-11-7-10(5-6-12(11)17)19-15(20-23)13-14(22-24-21-13)18-8-9-3-1-2-4-9;15-10-5-9(1-2-11(10)16)19-14(20-23)12-13(22-24-21-12)18-7-8-3-4-17-6-8;14-9-3-8(1-2-10(9)15)18-13(19-23)11-12(21-26-20-11)17-4-7-5-22(6-7)27(16,24)25;14-9-3-8(1-2-10(9)15)18-13(19-22)11-12(21-23-20-11)17-6-7-4-16-5-7/h4-6,10,28H,7-9H2,1-3H3,(H,21,25)(H,22,23);5-7,9,23H,1-4,8H2,(H,18,22)(H,19,20);1-2,5,8,17,23H,3-4,6-7H2,(H,18,22)(H,19,20);1-3,7,23H,4-6H2,(H,17,21)(H,18,19)(H2,16,24,25);1-3,7,16,22H,4-6H2,(H,17,21)(H,18,19)
• InChIKey: QWDGADKBGNBXNO-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 594.85 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.25
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate?

The IUPAC name of 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate (CID 160535795) is 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate.

What is the SMILES notation for 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate?

The canonical SMILES for 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.NS(=O)(=O)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCCC1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCNC1.ON/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CNC1.

What is the InChIKey of 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate?

The InChIKey is QWDGADKBGNBXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN6O4.C15H17BrFN5O2.C14H16BrFN6O2.C13H15BrFN7O4S.C13H14BrFN6O2/c1-18(2,3)29-17(27)26-8-10(9-26)7-21-15-14(24-30-25-15)16(23-28)22-11-4-5-13(20)12(19)6-11;16-11-7-10(5-6-12(11)17)19-15(20-23)13-14(22-24-21-13)18-8-9-3-1-2-4-9;15-10-5-9(1-2-11(10)16)19-14(20-23)12-13(22-24-21-12)18-7-8-3-4-17-6-8;14-9-3-8(1-2-10(9)15)18-13(19-23)11-12(21-26-20-11)17-4-7-5-22(6-7)27(16,24)25;14-9-3-8(1-2-10(9)15)18-13(19-22)11-12(21-23-20-11)17-6-7-4-16-5-7/h4-6,10,28H,7-9H2,1-3H3,(H,21,25)(H,22,23);5-7,9,23H,1-4,8H2,(H,18,22)(H,19,20);1-2,5,8,17,23H,3-4,6-7H2,(H,18,22)(H,19,20);1-3,7,23H,4-6H2,(H,17,21)(H,18,19)(H2,16,24,25);1-3,7,16,22H,4-6H2,(H,17,21)(H,18,19).

What are the key properties of 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate?

4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 2132.25 g/mol, XLogP of 11.22, 26 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(azetidin-3-ylmethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-4-(cyclopentylmethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazole-3-carboximidamide;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide;tert-butyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 160535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).