N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide

C18H14N2O4 — CID 2217162

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H14N2O4/c21-18(14-9-16(24-20-14)13-4-2-1-3-5-13)19-10-12-6-7-15-17(8-12)23-11-22-15/h1-9H,10-11H2,(H,19,21)
InChIKeyKUGGFYASDUDWTI-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.00
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 2217162) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID2217162
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H14N2O4/c21-18(14-9-16(24-20-14)13-4-2-1-3-5-13)19-10-12-6-7-15-17(8-12)23-11-22-15/h1-9H,10-11H2,(H,19,21)
InChIKeyKUGGFYASDUDWTI-UHFFFAOYSA-N
XLogP3.00
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide (CID 2217162) is N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is KUGGFYASDUDWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-18(14-9-16(24-20-14)13-4-2-1-3-5-13)19-10-12-6-7-15-17(8-12)23-11-22-15/h1-9H,10-11H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 322.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 2217162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).