3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide

C23H16N2O2 — CID 24615547

IUPAC3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16N2O2/c26-23(24-15-7-10-17-8-3-1-4-9-17)19-13-14-21-20(16-19)22(27-25-21)18-11-5-2-6-12-18/h1-6,8-9,11-14,16H,15H2,(H,24,26)
InChIKeyXXXWSNHAGMRMCM-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.28
Rot. Bonds3

About 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide

3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide (PubChem CID 24615547) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
PubChem CID24615547
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16N2O2/c26-23(24-15-7-10-17-8-3-1-4-9-17)19-13-14-21-20(16-19)22(27-25-21)18-11-5-2-6-12-18/h1-6,8-9,11-14,16H,15H2,(H,24,26)
InChIKeyXXXWSNHAGMRMCM-UHFFFAOYSA-N
XLogP4.28
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
N-(2-methylsulfonylethyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 60545395
N-(2,2-difluoro-3-hydroxypropyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 86796098
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9192548
3-(4-methylphenyl)-N-(2-phenylpropyl)-2,1-benzoxazole-5-carboxamide
CID 22575656
N-[4-(diethylcarbamoyl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9193125
N-cyclopropyl-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9210227
5-phenyl-N-(3-phenylprop-2-ynyl)-1,2-oxazole-3-carboxamide
CID 24669082
3-phenyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2,1-benzoxazole-5-carboxamide
CID 56558436
N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
(2S,3R)-3-hydroxy-2-[(3-phenyl-2,1-benzoxazole-5-carbonyl)amino]butanoic acid
CID 97263051

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide (CID 24615547) is 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide is O=C(NCC#Cc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide?
The InChIKey is XXXWSNHAGMRMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c26-23(24-15-7-10-17-8-3-1-4-9-17)19-13-14-21-20(16-19)22(27-25-21)18-11-5-2-6-12-18/h1-6,8-9,11-14,16H,15H2,(H,24,26).
What are the key properties of 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 24615547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).