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

C19H14N4O5 — CID 53153647

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)c1
InChIInChI=1S/C19H14N4O5/c1-24-13-4-2-3-12(7-13)19-22-21-17(27-19)9-16-20-18(23-28-16)11-5-6-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3
InChIKeyLUQVXEMINQMBHX-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.11
Rot. Bonds5

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

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 53153647) has the molecular formula C19H14N4O5 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID53153647
Molecular FormulaC19H14N4O5
Molecular Weight378.34 g/mol
Exact Mass378.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)c1
InChIInChI=1S/C19H14N4O5/c1-24-13-4-2-3-12(7-13)19-22-21-17(27-19)9-16-20-18(23-28-16)11-5-6-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3
InChIKeyLUQVXEMINQMBHX-UHFFFAOYSA-N
XLogP3.11
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole (CID 53153647) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-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-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole is COc1cccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)c1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is LUQVXEMINQMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5/c1-24-13-4-2-3-12(7-13)19-22-21-17(27-19)9-16-20-18(23-28-16)11-5-6-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 378.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53153647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).