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

C12H10BrFN6O3 — CID 157414260

IUPAC3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[2H]c1c([2H])c(-n2c(-c3nonc3NCCN)noc2=O)c([2H])c(Br)c1F
InChIInChI=1S/C12H10BrFN6O3/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/h1-2,5H,3-4,15H2,(H,16,18)/i1D,2D,5D
InChIKeyHCNUSGQZCXEZIN-FYFKOAPZSA-N
MW388.17 g/mol
LogP1.15
Rot. Bonds5

About 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

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 (PubChem CID 157414260) has the molecular formula C12H10BrFN6O3 and a molecular weight of 388.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID157414260
Molecular FormulaC12H10BrFN6O3
Molecular Weight388.17 g/mol
Exact Mass387.02
IUPAC Name3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-2,5,6-trideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILES[2H]c1c([2H])c(-n2c(-c3nonc3NCCN)noc2=O)c([2H])c(Br)c1F
InChIInChI=1S/C12H10BrFN6O3/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/h1-2,5H,3-4,15H2,(H,16,18)/i1D,2D,5D
InChIKeyHCNUSGQZCXEZIN-FYFKOAPZSA-N
XLogP1.15
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
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-[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
3-[4-(3-aminopropylamino)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one;2,2,2-trifluoroacetic acid
CID 66605856
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
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]ethoxy]-N-methylsulfonylmethanesulfonamide
CID 175835295
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
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
3-[4-(2-azidoethylamino)-1,2,5-oxadiazol-3-yl]-4-(5-bromo-4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-one
CID 90377551

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(-n2c(-c3nonc3NCCN)noc2=O)c([2H])c(Br)c1F.
What is the InChIKey of 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?
The InChIKey is HCNUSGQZCXEZIN-FYFKOAPZSA-N. The full InChI is InChI=1S/C12H10BrFN6O3/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/h1-2,5H,3-4,15H2,(H,16,18)/i1D,2D,5D.
What are the key properties of 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?
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 has a molecular weight of 388.17 g/mol, XLogP of 1.15, 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-2,5,6-trideuterio-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 157414260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).