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

C13H15BrFN7O4 — CID 139339344

IUPAC2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide
SMILESNC(=O)C(N)CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrFN7O4/c14-7-5-6(1-2-8(7)15)18-12(19-24)10-13(22-26-20-10)21-25-4-3-9(16)11(17)23/h1-2,5,9,24H,3-4,16H2,(H2,17,23)(H,18,19)(H,21,22)
InChIKeyLJYMAGDAKUCFJC-UHFFFAOYSA-N
MW432.21 g/mol
LogP0.57
Rot. Bonds8

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

2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide (PubChem CID 139339344) has the molecular formula C13H15BrFN7O4 and a molecular weight of 432.21 g/mol. Its IUPAC name is 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide.

Molecular Properties

Compound Name2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide
PubChem CID139339344
Molecular FormulaC13H15BrFN7O4
Molecular Weight432.21 g/mol
Exact Mass431.04
IUPAC Name2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide
SMILESNC(=O)C(N)CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrFN7O4/c14-7-5-6(1-2-8(7)15)18-12(19-24)10-13(22-26-20-10)21-25-4-3-9(16)11(17)23/h1-2,5,9,24H,3-4,16H2,(H2,17,23)(H,18,19)(H,21,22)
InChIKeyLJYMAGDAKUCFJC-UHFFFAOYSA-N
XLogP0.57
TPSA173.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298216
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)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxyamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139339335
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxyethyl]acetamide
CID 139339337
4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanoic acid
CID 139339341
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[4-(sulfamoylamino)butoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339346
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339348
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
4-[(4-aminocyclohexyl)oxyamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139339382

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide?
The IUPAC name of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide (CID 139339344) is 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide.
What is the SMILES notation for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide?
The canonical SMILES for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide is NC(=O)C(N)CCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide?
The InChIKey is LJYMAGDAKUCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN7O4/c14-7-5-6(1-2-8(7)15)18-12(19-24)10-13(22-26-20-10)21-25-4-3-9(16)11(17)23/h1-2,5,9,24H,3-4,16H2,(H2,17,23)(H,18,19)(H,21,22).
What are the key properties of 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide?
2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide has a molecular weight of 432.21 g/mol, XLogP of 0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]oxybutanamide is sourced from PubChem (CID 139339344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).