N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane

C18H26BrFN6O4S — CID 142330575

IUPACN-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane
SMILESCC.CC.CN(CCNS(C)=O)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H14BrFN6O4S.2C2H6/c1-21(6-5-17-27(2)24)12-11(18-26-20-12)13-19-25-14(23)22(13)8-3-4-10(16)9(15)7-8;2*1-2/h3-4,7,17H,5-6H2,1-2H3;2*1-2H3
InChIKeyWUTWCRPKRQBVDR-UHFFFAOYSA-N
MW521.41 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane

N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane (PubChem CID 142330575) has the molecular formula C18H26BrFN6O4S and a molecular weight of 521.41 g/mol. Its IUPAC name is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane.

Molecular Properties

Compound NameN-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane
PubChem CID142330575
Molecular FormulaC18H26BrFN6O4S
Molecular Weight521.41 g/mol
Exact Mass520.09
IUPAC NameN-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane
SMILESCC.CC.CN(CCNS(C)=O)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H14BrFN6O4S.2C2H6/c1-21(6-5-17-27(2)24)12-11(18-26-20-12)13-19-25-14(23)22(13)8-3-4-10(16)9(15)7-8;2*1-2/h3-4,7,17H,5-6H2,1-2H3;2*1-2H3
InChIKeyWUTWCRPKRQBVDR-UHFFFAOYSA-N
XLogP3.15
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane 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
CID 160937538
CID 160937538
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
N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
CID 59148391
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
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-ethylpropane-1-sulfonamide
CID 139381464
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]sulfanyl]-N-methylpropane-1-sulfonamide
CID 162069473
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
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane?
The IUPAC name of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane (CID 142330575) is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane.
What is the SMILES notation for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane?
The canonical SMILES for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane is CC.CC.CN(CCNS(C)=O)c1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane?
The InChIKey is WUTWCRPKRQBVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6O4S.2C2H6/c1-21(6-5-17-27(2)24)12-11(18-26-20-12)13-19-25-14(23)22(13)8-3-4-10(16)9(15)7-8;2*1-2/h3-4,7,17H,5-6H2,1-2H3;2*1-2H3.
What are the key properties of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane?
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane has a molecular weight of 521.41 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-methylamino]ethyl]methanesulfinamide;ethane is sourced from PubChem (CID 142330575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).