5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

C21H22N2O4 — CID 162658596

IUPAC5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C21H22N2O4/c1-26-18-12-7-11-17(14-18)19-15-23(21(25)27-19)20(24)22-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,22,24)
InChIKeyKJJYCKPHIPWARF-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.70
Rot. Bonds7

About 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (PubChem CID 162658596) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
PubChem CID162658596
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)c1
InChIInChI=1S/C21H22N2O4/c1-26-18-12-7-11-17(14-18)19-15-23(21(25)27-19)20(24)22-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,22,24)
InChIKeyKJJYCKPHIPWARF-UHFFFAOYSA-N
XLogP3.70
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The IUPAC name of 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (CID 162658596) is 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The canonical SMILES for 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is COc1cccc(-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The InChIKey is KJJYCKPHIPWARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-18-12-7-11-17(14-18)19-15-23(21(25)27-19)20(24)22-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14-15H,5-6,10,13H2,1H3,(H,22,24).
What are the key properties of 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is sourced from PubChem (CID 162658596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).