5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

C25H22N2O4 — CID 127037678

IUPAC5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2c1
InChIInChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-22-21(17-20)27(25(30)31-22)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29)
InChIKeyNOOCKQUKVMGOOU-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.41
Rot. Bonds7

About 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide

5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (PubChem CID 127037678) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
PubChem CID127037678
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
SMILESO=C(c1ccccc1)c1ccc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2c1
InChIInChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-22-21(17-20)27(25(30)31-22)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29)
InChIKeyNOOCKQUKVMGOOU-UHFFFAOYSA-N
XLogP4.41
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.41
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

3-[2-(4-Methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 2811643
1-(2-(3-Fluorophenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11627122
1-(5-((2-(Pyrrolidin-1-yl)ethyl)carbamoyl)-2-(p-tolyloxy)phenyl)-3-(3-fluorophenyl)urea
CID 11677277
1-(2-(3,4-Difluorophenoxy)-5-((2-(pyrrolidin-1-yl)ethyl)carbamoyl)phenyl)-3-(3-fluorophenyl)urea
CID 11713027
2-Oxo-N-(4-phenylbutyl)-3(2h)-benzoxazolecarboxamide
CID 101913545
US10226452, Example 23
CID 118513793
US10226452, Example 24
CID 118513805
2-oxo-N-(6-phenylhexyl)-1,3-benzoxazole-3-carboxamide
CID 118513808
2-oxo-N-(5-phenylpentyl)-1,3-benzoxazole-3-carboxamide
CID 118513809
2-oxo-N-(3-phenylpropyl)-1,3-benzoxazole-3-carboxamide
CID 118513811
US10226452, Example 38
CID 118513817
US10226452, Example 8
CID 118513822

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The IUPAC name of 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide (CID 127037678) is 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The canonical SMILES for 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is O=C(c1ccccc1)c1ccc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2c1.
What is the InChIKey of 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
The InChIKey is NOOCKQUKVMGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(19-12-5-2-6-13-19)20-14-15-22-21(17-20)27(25(30)31-22)24(29)26-16-8-7-11-18-9-3-1-4-10-18/h1-6,9-10,12-15,17H,7-8,11,16H2,(H,26,29).
What are the key properties of 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide?
5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide is sourced from PubChem (CID 127037678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).