4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C18H17BrFN5O5S — CID 158168305

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(=O)(=O)N1CC2CC1CC2Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFN5O5S/c1-31(27,28)24-8-10-5-12(24)4-9(10)6-15-16(22-30-21-15)17-23-29-18(26)25(17)11-2-3-14(20)13(19)7-11/h2-3,7,9-10,12H,4-6,8H2,1H3
InChIKeyKINGANYLZAVKJU-UHFFFAOYSA-N
MW514.33 g/mol
LogP1.99
Rot. Bonds5

About 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 158168305) has the molecular formula C18H17BrFN5O5S and a molecular weight of 514.33 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID158168305
Molecular FormulaC18H17BrFN5O5S
Molecular Weight514.33 g/mol
Exact Mass513.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCS(=O)(=O)N1CC2CC1CC2Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C18H17BrFN5O5S/c1-31(27,28)24-8-10-5-12(24)4-9(10)6-15-16(22-30-21-15)17-23-29-18(26)25(17)11-2-3-14(20)13(19)7-11/h2-3,7,9-10,12H,4-6,8H2,1H3
InChIKeyKINGANYLZAVKJU-UHFFFAOYSA-N
XLogP1.99
TPSA124.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

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
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
4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 175203752
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-[1-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]cyclopropyl]methanesulfonamide
CID 175039795
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
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
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
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
tert-butyl N-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]azetidin-1-yl]sulfonylcarbamate
CID 175201525

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 158168305) is 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-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-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CS(=O)(=O)N1CC2CC1CC2Cc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is KINGANYLZAVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O5S/c1-31(27,28)24-8-10-5-12(24)4-9(10)6-15-16(22-30-21-15)17-23-29-18(26)25(17)11-2-3-14(20)13(19)7-11/h2-3,7,9-10,12H,4-6,8H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-[(2-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 514.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 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-methylsulfonyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158168305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).