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

C17H13N3O4 — CID 3665721

IUPAC2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESNc1ccc(-c2nc(C(=O)Nc3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C17H13N3O4/c18-11-3-1-10(2-4-11)17-20-13(8-22-17)16(21)19-12-5-6-14-15(7-12)24-9-23-14/h1-8H,9,18H2,(H,19,21)
InChIKeyREDVGRVMSLXBLU-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.90
Rot. Bonds3

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

2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 3665721) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID3665721
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESNc1ccc(-c2nc(C(=O)Nc3ccc4c(c3)OCO4)co2)cc1
InChIInChI=1S/C17H13N3O4/c18-11-3-1-10(2-4-11)17-20-13(8-22-17)16(21)19-12-5-6-14-15(7-12)24-9-23-14/h1-8H,9,18H2,(H,19,21)
InChIKeyREDVGRVMSLXBLU-UHFFFAOYSA-N
XLogP2.90
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (CID 3665721) is 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is Nc1ccc(-c2nc(C(=O)Nc3ccc4c(c3)OCO4)co2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is REDVGRVMSLXBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-11-3-1-10(2-4-11)17-20-13(8-22-17)16(21)19-12-5-6-14-15(7-12)24-9-23-14/h1-8H,9,18H2,(H,19,21).
What are the key properties of 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3665721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).