N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide

C14H14BrFN4O4 — CID 158061534

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H14BrFN4O4/c1-8(21)3-2-6-23-14-12(19-24-20-14)13(18-22)17-9-4-5-11(16)10(15)7-9/h4-5,7,22H,2-3,6H2,1H3,(H,17,18)
InChIKeyFKSCFTZCLLBWDY-UHFFFAOYSA-N
MW401.19 g/mol
LogP2.78
Rot. Bonds7

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 158061534) has the molecular formula C14H14BrFN4O4 and a molecular weight of 401.19 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID158061534
Molecular FormulaC14H14BrFN4O4
Molecular Weight401.19 g/mol
Exact Mass400.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H14BrFN4O4/c1-8(21)3-2-6-23-14-12(19-24-20-14)13(18-22)17-9-4-5-11(16)10(15)7-9/h4-5,7,22H,2-3,6H2,1H3,(H,17,18)
InChIKeyFKSCFTZCLLBWDY-UHFFFAOYSA-N
XLogP2.78
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
CID 138737878
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
CID 139507073
4-aminooxy-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737795
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxopropylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 137223064
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 159775425
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131
3-[2-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 142341959
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
4-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]-N'-(4-fluoro-3-methylphenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158692010
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(5-hydroxy-5-methyl-2-oxohexyl)sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 159094128

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide (CID 158061534) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide is CC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is FKSCFTZCLLBWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN4O4/c1-8(21)3-2-6-23-14-12(19-24-20-14)13(18-22)17-9-4-5-11(16)10(15)7-9/h4-5,7,22H,2-3,6H2,1H3,(H,17,18).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 401.19 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(4-oxopentoxy)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 158061534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).