N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide

C20H18N2O4 — CID 122175360

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1
InChIInChI=1S/C20H18N2O4/c1-12-4-3-5-15(8-12)20-22-18(13(2)26-20)19(23)21-10-14-6-7-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeySJNBFUJSGGBGFA-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 122175360) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID122175360
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1
InChIInChI=1S/C20H18N2O4/c1-12-4-3-5-15(8-12)20-22-18(13(2)26-20)19(23)21-10-14-6-7-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeySJNBFUJSGGBGFA-UHFFFAOYSA-N
XLogP3.62
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.62
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-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide (CID 122175360) is N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide is Cc1cccc(-c2nc(C(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is SJNBFUJSGGBGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-4-3-5-15(8-12)20-22-18(13(2)26-20)19(23)21-10-14-6-7-16-17(9-14)25-11-24-16/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 3.62, 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-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 122175360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).