N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C29H28Br2F2N10O9S2 — CID 160663930

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 160663930) has the molecular formula C29H28Br2F2N10O9S2 and a molecular weight of 930.59 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• PubChem CID: 160663930
• Molecular Formula: C29H28Br2F2N10O9S2
• Molecular Weight: 930.59 g/mol
• Exact Mass: 928.03
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
• SMILES: [2H]C1([2H])CC(Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC([2H])([2H])S1(=O)=O.[2H]C1([2H])CC(Nc2nonc2/C(=N\c2ccc(F)c(Br)c2)NO)CC([2H])([2H])S1(=O)=O
• InChI: InChI=1S/C15H13BrFN5O5S.C14H15BrFN5O4S/c16-10-7-9(1-2-11(10)17)22-14(21-26-15(22)23)12-13(20-27-19-12)18-8-3-5-28(24,25)6-4-8;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-25-20-12)17-8-3-5-26(23,24)6-4-8/h1-2,7-8H,3-6H2,(H,18,20);1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19)/i2*5D2,6D2
• InChIKey: RMASBWJQLGBRAT-VVJFBIDHSA-N
• XLogP: 3.78
• TPSA: 262.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 160663930) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is [2H]C1([2H])CC(Nc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)CC([2H])([2H])S1(=O)=O.[2H]C1([2H])CC(Nc2nonc2/C(=N\c2ccc(F)c(Br)c2)NO)CC([2H])([2H])S1(=O)=O.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

The InChIKey is RMASBWJQLGBRAT-VVJFBIDHSA-N. The full InChI is InChI=1S/C15H13BrFN5O5S.C14H15BrFN5O4S/c16-10-7-9(1-2-11(10)17)22-14(21-26-15(22)23)12-13(20-27-19-12)18-8-3-5-28(24,25)6-4-8;15-10-7-9(1-2-11(10)16)18-13(19-22)12-14(21-25-20-12)17-8-3-5-26(23,24)6-4-8/h1-2,7-8H,3-6H2,(H,18,20);1-2,7-8,22H,3-6H2,(H,17,21)(H,18,19)/i2*5D2,6D2.

What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 930.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide;4-(3-bromo-4-fluorophenyl)-3-[4-[(2,2,6,6-tetradeuterio-1,1-dioxothian-4-yl)amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 160663930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).