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

C16H22BrFN6O3 — CID 145385747

IUPAC3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
SMILESCC.CC.NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H10BrFN6O3.2C2H6/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;2*1-2/h1-2,5H,3-4,15H2,(H,16,18);2*1-2H3
InChIKeySGCIWOYGFXGIJL-UHFFFAOYSA-N
MW445.29 g/mol
LogP3.20
Rot. Bonds5

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

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane (PubChem CID 145385747) has the molecular formula C16H22BrFN6O3 and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
PubChem CID145385747
Molecular FormulaC16H22BrFN6O3
Molecular Weight445.29 g/mol
Exact Mass444.09
IUPAC Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
SMILESCC.CC.NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H10BrFN6O3.2C2H6/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;2*1-2/h1-2,5H,3-4,15H2,(H,16,18);2*1-2H3
InChIKeySGCIWOYGFXGIJL-UHFFFAOYSA-N
XLogP3.20
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 142330567
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]guanidine
CID 146427741
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-ethylpropane-1-sulfonamide
CID 139381464
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide
CID 175835295
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-[dimethyl(oxo)-λ6-sulfanylidene]propanamide
CID 134454281
4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 134454265
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl N,N-dimethylcarbamodithioate
CID 134454450
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
CID 146427714
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one
CID 157414260
ethyl N-[N'-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]carbamate
CID 146427671
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 130254783
butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
CID 131744752

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane?
The IUPAC name of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane (CID 145385747) is 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane.
What is the SMILES notation for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane?
The canonical SMILES for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane is CC.CC.NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane?
The InChIKey is SGCIWOYGFXGIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN6O3.2C2H6/c13-7-5-6(1-2-8(7)14)20-11(19-22-12(20)21)9-10(16-4-3-15)18-23-17-9;2*1-2/h1-2,5H,3-4,15H2,(H,16,18);2*1-2H3.
What are the key properties of 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane?
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane has a molecular weight of 445.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane is sourced from PubChem (CID 145385747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).