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

C12H9BrFN5O3S — CID 129250068

IUPAC3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3S/c13-7-5-6(1-2-8(7)14)19-10(17-21-12(19)20)9-11(18-22-16-9)23-4-3-15/h1-2,5H,3-4,15H2
InChIKeyNZNLZEJDXHCCPX-UHFFFAOYSA-N
MW402.21 g/mol
LogP1.83
Rot. Bonds5

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

3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 129250068) has the molecular formula C12H9BrFN5O3S and a molecular weight of 402.21 g/mol. Its IUPAC name is 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID129250068
Molecular FormulaC12H9BrFN5O3S
Molecular Weight402.21 g/mol
Exact Mass400.96
IUPAC Name3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O3S/c13-7-5-6(1-2-8(7)14)19-10(17-21-12(19)20)9-11(18-22-16-9)23-4-3-15/h1-2,5H,3-4,15H2
InChIKeyNZNLZEJDXHCCPX-UHFFFAOYSA-N
XLogP1.83
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 129250068) is 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is NZNLZEJDXHCCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O3S/c13-7-5-6(1-2-8(7)14)19-10(17-21-12(19)20)9-11(18-22-16-9)23-4-3-15/h1-2,5H,3-4,15H2.
What are the key properties of 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 402.21 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethylsulfanyl)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 129250068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).