N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

C17H15N3O5 — CID 20910074

IUPACN-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H15N3O5/c1-21-11-4-6-13(22-2)12(8-11)16-19-17(25-20-16)18-10-3-5-14-15(7-10)24-9-23-14/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyRTDKDHUEOMHKBP-UHFFFAOYSA-N
MW341.32 g/mol
LogP3.23
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 20910074) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID20910074
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H15N3O5/c1-21-11-4-6-13(22-2)12(8-11)16-19-17(25-20-16)18-10-3-5-14-15(7-10)24-9-23-14/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKeyRTDKDHUEOMHKBP-UHFFFAOYSA-N
XLogP3.23
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 20910074) is N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is COc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is RTDKDHUEOMHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-21-11-4-6-13(22-2)12(8-11)16-19-17(25-20-16)18-10-3-5-14-15(7-10)24-9-23-14/h3-8H,9H2,1-2H3,(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 341.32 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 20910074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).