4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C13H11BrFN5O4 — CID 66605698

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c1-22-5-4-16-11-10(17-24-18-11)12-19-23-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18)
InChIKeyTXOPUAIGWNLQHG-UHFFFAOYSA-N
MW400.16 g/mol
LogP1.84
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 66605698) has the molecular formula C13H11BrFN5O4 and a molecular weight of 400.16 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID66605698
Molecular FormulaC13H11BrFN5O4
Molecular Weight400.16 g/mol
Exact Mass399.00
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCOCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C13H11BrFN5O4/c1-22-5-4-16-11-10(17-24-18-11)12-19-23-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18)
InChIKeyTXOPUAIGWNLQHG-UHFFFAOYSA-N
XLogP1.84
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-Bromo-4-fluorophenyl)-N'-hydroxy-4-((2-methoxyethyl)amino)-1,2,5-oxadiazole-3-carboximidamide
CID 135905429
Ido-IN-3
CID 136898218
N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245067
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-hydroxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137640065
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]acetamide
CID 137647941
N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-N'-hydroxyhexanediamide
CID 145984896
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155516616
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-morpholin-4-ylethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155516619
N'-(3-bromo-4-fluorophenyl)-4-[2-[[ethoxy(methyl)phosphoryl]amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 155517508
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-methoxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155518865
2-[5-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethyl (3S)-3-fluoropyrrolidine-1-carboxylate
CID 155520612
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[5-(2-hydroxyethyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155525338

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 66605698) is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is COCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is TXOPUAIGWNLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5O4/c1-22-5-4-16-11-10(17-24-18-11)12-19-23-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 400.16 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methoxyethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66605698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).