3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide

C17H12N2O2 — CID 18110112

IUPAC3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
SMILESC#CCNC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H12N2O2/c1-2-10-18-17(20)13-8-9-15-14(11-13)16(21-19-15)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H,18,20)
InChIKeyIWMUPPZRIJWJGS-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.86
Rot. Bonds3

About 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide

3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide (PubChem CID 18110112) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
PubChem CID18110112
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide
SMILESC#CCNC(=O)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H12N2O2/c1-2-10-18-17(20)13-8-9-15-14(11-13)16(21-19-15)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H,18,20)
InChIKeyIWMUPPZRIJWJGS-UHFFFAOYSA-N
XLogP2.86
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.86
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-(3-phenylprop-2-ynyl)-2,1-benzoxazole-5-carboxamide
CID 24615547
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
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
3-phenyl-N'-(thiophene-2-carbonyl)-2,1-benzoxazole-5-carbohydrazide
CID 9318764
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
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 51087247

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide (CID 18110112) is 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide is C#CCNC(=O)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide?
The InChIKey is IWMUPPZRIJWJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-2-10-18-17(20)13-8-9-15-14(11-13)16(21-19-15)12-6-4-3-5-7-12/h1,3-9,11H,10H2,(H,18,20).
What are the key properties of 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide has a molecular weight of 276.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-prop-2-ynyl-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 18110112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).