2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide

C13H10N2O2 — CID 145143182

IUPAC2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(C)o2)c1
InChIInChI=1S/C13H10N2O2/c1-3-9-5-4-6-10(7-9)13-15-11(12(14)16)8(2)17-13/h1,4-7H,2H3,(H2,14,16)
InChIKeyLAXHCJXKARGJOC-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.73
Rot. Bonds2

About 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide

2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide (PubChem CID 145143182) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
PubChem CID145143182
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide
SMILESC#Cc1cccc(-c2nc(C(N)=O)c(C)o2)c1
InChIInChI=1S/C13H10N2O2/c1-3-9-5-4-6-10(7-9)13-15-11(12(14)16)8(2)17-13/h1,4-7H,2H3,(H2,14,16)
InChIKeyLAXHCJXKARGJOC-UHFFFAOYSA-N
XLogP1.73
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.73
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

6-(3-ethynylphenyl)-4-methylpyridine-2-carboxamide
CID 144793661
2-(3-cyanophenyl)-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 68520905
5-ethynyl-2-(3-ethynylphenyl)-1,3-benzoxazole
CID 146926501
N-(diaminomethylidene)-5-methyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 25103539
5-amino-2-(3-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 11658697
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
N-butyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175374
5-methyl-2-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 122175359
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
N-(diaminomethylidene)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 25103542

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide (CID 145143182) is 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide is C#Cc1cccc(-c2nc(C(N)=O)c(C)o2)c1.
What is the InChIKey of 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is LAXHCJXKARGJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-3-9-5-4-6-10(7-9)13-15-11(12(14)16)8(2)17-13/h1,4-7H,2H3,(H2,14,16).
What are the key properties of 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide?
2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 226.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenyl)-5-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 145143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).