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

C21H13N3O2 — CID 9192548

IUPACN-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C21H13N3O2/c22-13-14-5-4-8-17(11-14)23-21(25)16-9-10-19-18(12-16)20(26-24-19)15-6-2-1-3-7-15/h1-12H,(H,23,25)
InChIKeyOPTXXEQXKRSFIF-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.62
Rot. Bonds3

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

N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide (PubChem CID 9192548) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
PubChem CID9192548
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC NameN-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
SMILESN#Cc1cccc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)c1
InChIInChI=1S/C21H13N3O2/c22-13-14-5-4-8-17(11-14)23-21(25)16-9-10-19-18(12-16)20(26-24-19)15-6-2-1-3-7-15/h1-12H,(H,23,25)
InChIKeyOPTXXEQXKRSFIF-UHFFFAOYSA-N
XLogP4.62
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465233
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
N-(1,3-benzodioxol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9191614
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9451735
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
3-phenyl-N-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
CID 24615547
N-[4-(diethylcarbamoyl)phenyl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 9193125
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 119101340
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
CID 18110112
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 41274144

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide (CID 9192548) is N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide is N#Cc1cccc(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is OPTXXEQXKRSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c22-13-14-5-4-8-17(11-14)23-21(25)16-9-10-19-18(12-16)20(26-24-19)15-6-2-1-3-7-15/h1-12H,(H,23,25).
What are the key properties of N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide?
N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 9192548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).