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

C19H17N3O6 — CID 5297991

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC
InChIInChI=1S/C19H17N3O6/c1-24-13-5-3-11(7-15(13)25-2)9-20-18(23)19-21-17(22-28-19)12-4-6-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyKRVGUSCBDUROGO-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.41
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297991) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297991
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC
InChIInChI=1S/C19H17N3O6/c1-24-13-5-3-11(7-15(13)25-2)9-20-18(23)19-21-17(22-28-19)12-4-6-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyKRVGUSCBDUROGO-UHFFFAOYSA-N
XLogP2.41
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 5297991) is 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccc(CNC(=O)c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KRVGUSCBDUROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-24-13-5-3-11(7-15(13)25-2)9-20-18(23)19-21-17(22-28-19)12-4-6-14-16(8-12)27-10-26-14/h3-8H,9-10H2,1-2H3,(H,20,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 383.36 g/mol, XLogP of 2.41, 6 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-yl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).