3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

C20H18N4O6 — CID 45492031

IUPAC3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCC(=O)Nc1ccccc1OCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N4O6/c1-12(25)22-14-4-2-3-5-15(14)27-10-18-23-20(30-24-18)19(26)21-9-13-6-7-16-17(8-13)29-11-28-16/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyPYMLFEOLFTTZJF-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.27
Rot. Bonds7

About 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide

3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 45492031) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID45492031
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCC(=O)Nc1ccccc1OCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N4O6/c1-12(25)22-14-4-2-3-5-15(14)27-10-18-23-20(30-24-18)19(26)21-9-13-6-7-16-17(8-13)29-11-28-16/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyPYMLFEOLFTTZJF-UHFFFAOYSA-N
XLogP2.27
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide (CID 45492031) is 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is CC(=O)Nc1ccccc1OCc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PYMLFEOLFTTZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12(25)22-14-4-2-3-5-15(14)27-10-18-23-20(30-24-18)19(26)21-9-13-6-7-16-17(8-13)29-11-28-16/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide?
3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 410.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 45492031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).