4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid

C13H13BrFN5O5 — CID 139339341

IUPAC4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
SMILESO=C(O)CCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H13BrFN5O5/c14-8-6-7(3-4-9(8)15)16-12(17-23)11-13(20-25-18-11)19-24-5-1-2-10(21)22/h3-4,6,23H,1-2,5H2,(H,16,17)(H,19,20)(H,21,22)
InChIKeyJFELXYOYANOQJV-UHFFFAOYSA-N
MW418.18 g/mol
LogP2.24
Rot. Bonds8

About 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid

4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid (PubChem CID 139339341) has the molecular formula C13H13BrFN5O5 and a molecular weight of 418.18 g/mol. Its IUPAC name is 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
PubChem CID139339341
Molecular FormulaC13H13BrFN5O5
Molecular Weight418.18 g/mol
Exact Mass417.01
IUPAC Name4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
SMILESO=C(O)CCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H13BrFN5O5/c14-8-6-7(3-4-9(8)15)16-12(17-23)11-13(20-25-18-11)19-24-5-1-2-10(21)22/h3-4,6,23H,1-2,5H2,(H,16,17)(H,19,20)(H,21,22)
InChIKeyJFELXYOYANOQJV-UHFFFAOYSA-N
XLogP2.24
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.18
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

4-Amino-N-(3-bromophenyl)-N''-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510775
4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135741412
US10538497, Example 14
CID 137217333
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298227
2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
CID 139339125
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(hydroxyamino)-1,2,5-oxadiazole-3-carboximidamide
CID 139339134
2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide
CID 139339344
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339345
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339346
4-(2-aminoethoxyamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139339368
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethoxyamino)-1,2,5-oxadiazole-3-carboximidamide
CID 139339371
N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139339377

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The IUPAC name of 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid (CID 139339341) is 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The canonical SMILES for 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid is O=C(O)CCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
The InChIKey is JFELXYOYANOQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN5O5/c14-8-6-7(3-4-9(8)15)16-12(17-23)11-13(20-25-18-11)19-24-5-1-2-10(21)22/h3-4,6,23H,1-2,5H2,(H,16,17)(H,19,20)(H,21,22).
What are the key properties of 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid?
4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid has a molecular weight of 418.18 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid is sourced from PubChem (CID 139339341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).