3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide

C14H15N3O6 — CID 29128059

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H15N3O6/c1-19-5-4-15-13(18)14-16-12(17-23-14)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyLPOUUCVYVOJBEQ-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.75
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 29128059) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID29128059
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C14H15N3O6/c1-19-5-4-15-13(18)14-16-12(17-23-14)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,18)
InChIKeyLPOUUCVYVOJBEQ-UHFFFAOYSA-N
XLogP0.75
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
CID 29136018
5-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)furan-2-carboxamide
CID 19465699
3-[(2-acetamidophenoxy)methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 45492031
5-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431900
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
methyl 4-[[5-(2-piperidin-1-ylethylcarbamoyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 29132043
3-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29127360
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 39331926

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide (CID 29128059) is 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is COCCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LPOUUCVYVOJBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-19-5-4-15-13(18)14-16-12(17-23-14)7-20-9-2-3-10-11(6-9)22-8-21-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 321.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 29128059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).