3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide

C45H44Br3F3IN17O12 — CID 158864662

IUPAC3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide
SMILESCC(CN)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.I
InChIInChI=1S/C16H14BrFN6O5.C15H16BrFN6O4.C14H13BrFN5O3.HI/c1-7(6-20-15(26)13(19)25)4-11-12(22-29-21-11)14-23-28-16(27)24(14)8-2-3-10(18)9(17)5-8;1-7(6-19-15(25)13(18)24)4-11-12(23-27-22-11)14(21-26)20-8-2-3-10(17)9(16)5-8;1-7(6-17)4-11-12(19-24-18-11)13-20-23-14(22)21(13)8-2-3-10(16)9(15)5-8;/h2-3,5,7H,4,6H2,1H3,(H2,19,25)(H,20,26);2-3,5,7,26H,4,6H2,1H3,(H2,18,24)(H,19,25)(H,20,21);2-3,5,7H,4,6,17H2,1H3;1H
InChIKeyPNFOYFUVFDQZCT-UHFFFAOYSA-N
MW1438.56 g/mol
LogP3.90
Rot. Bonds17

About 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide

3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide (PubChem CID 158864662) has the molecular formula C45H44Br3F3IN17O12 and a molecular weight of 1438.56 g/mol. Its IUPAC name is 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide.

Molecular Properties

Compound Name3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide
PubChem CID158864662
Molecular FormulaC45H44Br3F3IN17O12
Molecular Weight1438.56 g/mol
Exact Mass1434.99
IUPAC Name3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide
SMILESCC(CN)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.I
InChIInChI=1S/C16H14BrFN6O5.C15H16BrFN6O4.C14H13BrFN5O3.HI/c1-7(6-20-15(26)13(19)25)4-11-12(22-29-21-11)14-23-28-16(27)24(14)8-2-3-10(18)9(17)5-8;1-7(6-19-15(25)13(18)24)4-11-12(23-27-22-11)14(21-26)20-8-2-3-10(17)9(16)5-8;1-7(6-17)4-11-12(19-24-18-11)13-20-23-14(22)21(13)8-2-3-10(16)9(15)5-8;/h2-3,5,7H,4,6H2,1H3,(H2,19,25)(H,20,26);2-3,5,7,26H,4,6H2,1H3,(H2,18,24)(H,19,25)(H,20,21);2-3,5,7H,4,6,17H2,1H3;1H
InChIKeyPNFOYFUVFDQZCT-UHFFFAOYSA-N
XLogP3.90
TPSA427.84 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.56
LogP ≤ 53.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide?
The IUPAC name of 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide (CID 158864662) is 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide.
What is the SMILES notation for 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide?
The canonical SMILES for 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide is CC(CN)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.CC(CNC(=O)C(N)=O)Cc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.I.
What is the InChIKey of 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide?
The InChIKey is PNFOYFUVFDQZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN6O5.C15H16BrFN6O4.C14H13BrFN5O3.HI/c1-7(6-20-15(26)13(19)25)4-11-12(22-29-21-11)14-23-28-16(27)24(14)8-2-3-10(18)9(17)5-8;1-7(6-19-15(25)13(18)24)4-11-12(23-27-22-11)14(21-26)20-8-2-3-10(17)9(16)5-8;1-7(6-17)4-11-12(19-24-18-11)13-20-23-14(22)21(13)8-2-3-10(16)9(15)5-8;/h2-3,5,7H,4,6H2,1H3,(H2,19,25)(H,20,26);2-3,5,7,26H,4,6H2,1H3,(H2,18,24)(H,19,25)(H,20,21);2-3,5,7H,4,6,17H2,1H3;1H.
What are the key properties of 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide?
3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide has a molecular weight of 1438.56 g/mol, XLogP of 3.90, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-2-methylpropyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;N'-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;N'-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-2-methylpropyl]oxamide;hydroiodide is sourced from PubChem (CID 158864662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).