2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

C20H16N4O6 — CID 53153686

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1OC
InChIInChI=1S/C20H16N4O6/c1-25-13-5-4-12(8-15(13)26-2)20-23-22-18(29-20)9-17-21-19(24-30-17)11-3-6-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3
InChIKeyDBLSHRKENJQIBU-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.12
Rot. Bonds6

About 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 53153686) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID53153686
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1OC
InChIInChI=1S/C20H16N4O6/c1-25-13-5-4-12(8-15(13)26-2)20-23-22-18(29-20)9-17-21-19(24-30-17)11-3-6-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3
InChIKeyDBLSHRKENJQIBU-UHFFFAOYSA-N
XLogP3.12
TPSA114.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 53153647
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 53153690
2-(3,4-dimethoxyphenyl)-5-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153580
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27374981
2-(3-chlorophenyl)-5-[[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153727
2-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 53153646
2-(4-methoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153547
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 53153514
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153635
2-(3-methoxyphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153650
2-(3,5-difluorophenyl)-5-[[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153729
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 53153695

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 53153686) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1OC.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is DBLSHRKENJQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-25-13-5-4-12(8-15(13)26-2)20-23-22-18(29-20)9-17-21-19(24-30-17)11-3-6-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 408.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53153686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).