5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide

C20H18N2O7 — CID 15988852

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC
InChIInChI=1S/C20H18N2O7/c1-24-17-7-12(8-18(25-2)19(17)26-3)21-20(23)13-9-15(29-22-13)11-4-5-14-16(6-11)28-10-27-14/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyFODDBMRKEYYBDY-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.35
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 15988852) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID15988852
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC
InChIInChI=1S/C20H18N2O7/c1-24-17-7-12(8-18(25-2)19(17)26-3)21-20(23)13-9-15(29-22-13)11-4-5-14-16(6-11)28-10-27-14/h4-9H,10H2,1-3H3,(H,21,23)
InChIKeyFODDBMRKEYYBDY-UHFFFAOYSA-N
XLogP3.35
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide (CID 15988852) is 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide is COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is FODDBMRKEYYBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-24-17-7-12(8-18(25-2)19(17)26-3)21-20(23)13-9-15(29-22-13)11-4-5-14-16(6-11)28-10-27-14/h4-9H,10H2,1-3H3,(H,21,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3,4,5-trimethoxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 15988852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).