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

C22H22N2O4 — CID 46096819

IUPAC5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-15-20(22(25)23-12-6-5-9-16-7-3-2-4-8-16)21(28-24-15)17-10-11-18-19(13-17)27-14-26-18/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,23,25)
InChIKeyUJYBWTJGDFYOOU-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.13
Rot. Bonds7

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

5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide (PubChem CID 46096819) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
PubChem CID46096819
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-15-20(22(25)23-12-6-5-9-16-7-3-2-4-8-16)21(28-24-15)17-10-11-18-19(13-17)27-14-26-18/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,23,25)
InChIKeyUJYBWTJGDFYOOU-UHFFFAOYSA-N
XLogP4.13
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096840
3-methyl-N-(3-phenylpropyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 46096812
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82302087
N-(2-benzylsulfanylethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46097230
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
5-(1,3-benzodioxol-5-yl)-N-pentyl-1,2-oxazole-3-carboxamide
CID 46087349
1-[4-[4-[3-methyl-4-(4-phenylbutanoyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66577258
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-N-(4-phenylbutyl)benzamide
CID 46092192

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide (CID 46096819) is 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccc3c(c2)OCO3)c1C(=O)NCCCCc1ccccc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide?
The InChIKey is UJYBWTJGDFYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-20(22(25)23-12-6-5-9-16-7-3-2-4-8-16)21(28-24-15)17-10-11-18-19(13-17)27-14-26-18/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,23,25).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide?
5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46096819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).