5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine

C18H16BrFN6O2S — CID 130241056

IUPAC5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCS(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3)c(-c3nnc(N)o3)cc21
InChIInChI=1S/C18H16BrFN6O2S/c1-29(27)7-6-26-9-22-16-13(26)8-12(17-24-25-18(21)28-17)15(14(16)20)23-11-4-2-10(19)3-5-11/h2-5,8-9,23H,6-7H2,1H3,(H2,21,25)
InChIKeyTVBYZIFVGCLIOP-UHFFFAOYSA-N
MW479.34 g/mol
LogP3.69
Rot. Bonds6

About 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine

5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 130241056) has the molecular formula C18H16BrFN6O2S and a molecular weight of 479.34 g/mol. Its IUPAC name is 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
PubChem CID130241056
Molecular FormulaC18H16BrFN6O2S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
SMILESCS(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3)c(-c3nnc(N)o3)cc21
InChIInChI=1S/C18H16BrFN6O2S/c1-29(27)7-6-26-9-22-16-13(26)8-12(17-24-25-18(21)28-17)15(14(16)20)23-11-4-2-10(19)3-5-11/h2-5,8-9,23H,6-7H2,1H3,(H2,21,25)
InChIKeyTVBYZIFVGCLIOP-UHFFFAOYSA-N
XLogP3.69
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine (CID 130241056) is 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine is CS(=O)CCn1cnc2c(F)c(Nc3ccc(Br)cc3)c(-c3nnc(N)o3)cc21.
What is the InChIKey of 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is TVBYZIFVGCLIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O2S/c1-29(27)7-6-26-9-22-16-13(26)8-12(17-24-25-18(21)28-17)15(14(16)20)23-11-4-2-10(19)3-5-11/h2-5,8-9,23H,6-7H2,1H3,(H2,21,25).
What are the key properties of 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine?
5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 479.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-bromoanilino)-7-fluoro-3-(2-methylsulfinylethyl)benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 130241056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).