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

C16H16BrFN6O3S — CID 134454265

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCCN2CCSCC2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN6O3S/c17-11-9-10(1-2-12(11)18)24-15(22-26-16(24)25)13-14(21-27-20-13)19-3-4-23-5-7-28-8-6-23/h1-2,9H,3-8H2,(H,19,21)
InChIKeyUAEORDYMFDLYIH-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.24
Rot. Bonds6

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

4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 134454265) has the molecular formula C16H16BrFN6O3S and a molecular weight of 471.31 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID134454265
Molecular FormulaC16H16BrFN6O3S
Molecular Weight471.31 g/mol
Exact Mass470.02
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCCN2CCSCC2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN6O3S/c17-11-9-10(1-2-12(11)18)24-15(22-26-16(24)25)13-14(21-27-20-13)19-3-4-23-5-7-28-8-6-23/h1-2,9H,3-8H2,(H,19,21)
InChIKeyUAEORDYMFDLYIH-UHFFFAOYSA-N
XLogP2.24
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-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-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
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
4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 155237961
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
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
pentyl 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 146427678

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 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) is 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-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-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCCN2CCSCC2)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is UAEORDYMFDLYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN6O3S/c17-11-9-10(1-2-12(11)18)24-15(22-26-16(24)25)13-14(21-27-20-13)19-3-4-23-5-7-28-8-6-23/h1-2,9H,3-8H2,(H,19,21).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 471.31 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(2-thiomorpholin-4-ylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 134454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).