2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate

C77H91Br5F6N32O25S4 — CID 161366157

About 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate

2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate (PubChem CID 161366157) has the molecular formula C77H91Br5F6N32O25S4 and a molecular weight of 2506.55 g/mol. Its IUPAC name is 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate
• PubChem CID: 161366157
• Molecular Formula: C77H91Br5F6N32O25S4
• Molecular Weight: 2506.55 g/mol
• Exact Mass: 2500.15
• IUPAC Name: 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate
• SMILES: CC1(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CN(C(=O)C(N)=O)C1.CCOS(=O)(=O)N1CC(C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(O)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C16H17BrFN7O4.C16H20BrFN6O5S.C15H17BrF2N6O5S.C15H19BrFN7O5S.C15H18BrFN6O6S/c1-16(6-25(7-16)15(27)12(19)26)5-20-13-11(23-29-24-13)14(22-28)21-8-2-3-10(18)9(17)4-8;1-3-28-30(26,27)24-8-16(2,9-24)7-19-14-13(22-29-23-14)15(21-25)20-10-4-5-12(18)11(17)6-10;2*1-2-28-30(26,27)24-7-15(18,8-24)6-19-13-12(22-29-23-13)14(21-25)20-9-3-4-11(17)10(16)5-9;1-2-28-30(26,27)23-7-15(24,8-23)6-18-13-12(21-29-22-13)14(20-25)19-9-3-4-11(17)10(16)5-9/h2-4,28H,5-7H2,1H3,(H2,19,26)(H,20,24)(H,21,22);4-6,25H,3,7-9H2,1-2H3,(H,19,23)(H,20,21);3-5,25H,2,6-8H2,1H3,(H,19,23)(H,20,21);3-5,25H,2,6-8,18H2,1H3,(H,19,23)(H,20,21);3-5,24-25H,2,6-8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: VPVLCRPLCKVMIR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 773.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 46
• Rotatable Bonds: 37
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	46

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]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate?

The IUPAC name of 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate (CID 161366157) is 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate.

What is the SMILES notation for 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate?

The canonical SMILES for 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate is CC1(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CN(C(=O)C(N)=O)C1.CCOS(=O)(=O)N1CC(C)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(F)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(N)(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.CCOS(=O)(=O)N1CC(O)(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]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate?

The InChIKey is VPVLCRPLCKVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN7O4.C16H20BrFN6O5S.C15H17BrF2N6O5S.C15H19BrFN7O5S.C15H18BrFN6O6S/c1-16(6-25(7-16)15(27)12(19)26)5-20-13-11(23-29-24-13)14(22-28)21-8-2-3-10(18)9(17)4-8;1-3-28-30(26,27)24-8-16(2,9-24)7-19-14-13(22-29-23-14)15(21-25)20-10-4-5-12(18)11(17)6-10;2*1-2-28-30(26,27)24-7-15(18,8-24)6-19-13-12(22-29-23-13)14(21-25)20-9-3-4-11(17)10(16)5-9;1-2-28-30(26,27)23-7-15(24,8-23)6-18-13-12(21-29-22-13)14(20-25)19-9-3-4-11(17)10(16)5-9/h2-4,28H,5-7H2,1H3,(H2,19,26)(H,20,24)(H,21,22);4-6,25H,3,7-9H2,1-2H3,(H,19,23)(H,20,21);3-5,25H,2,6-8H2,1H3,(H,19,23)(H,20,21);3-5,25H,2,6-8,18H2,1H3,(H,19,23)(H,20,21);3-5,24-25H,2,6-8H2,1H3,(H,18,22)(H,19,20).

What are the key properties of 2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate?

2-[3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate has a molecular weight of 2506.55 g/mol, XLogP of 6.07, 37 rotatable bonds, 18 hydrogen bond donors, and 46 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]-3-methylazetidin-1-yl]-2-oxoacetamide;ethyl 3-amino-3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]azetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-fluoroazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-hydroxyazetidine-1-sulfonate;ethyl 3-[[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-3-methylazetidine-1-sulfonate is sourced from PubChem (CID 161366157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).