3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide

C21H17ClN2O2 — CID 90352685

IUPAC3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)c2c(-c3c(C)cccc3Cl)noc2C)c1
InChIInChI=1S/C21H17ClN2O2/c1-5-15-9-7-10-16(12-15)24(4)21(25)19-14(3)26-23-20(19)18-13(2)8-6-11-17(18)22/h1,6-12H,2-4H3
InChIKeyMTKXQOAGAQTVGB-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.87
Rot. Bonds3

About 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 90352685) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID90352685
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESC#Cc1cccc(N(C)C(=O)c2c(-c3c(C)cccc3Cl)noc2C)c1
InChIInChI=1S/C21H17ClN2O2/c1-5-15-9-7-10-16(12-15)24(4)21(25)19-14(3)26-23-20(19)18-13(2)8-6-11-17(18)22/h1,6-12H,2-4H3
InChIKeyMTKXQOAGAQTVGB-UHFFFAOYSA-N
XLogP4.87
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide (CID 90352685) is 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide is C#Cc1cccc(N(C)C(=O)c2c(-c3c(C)cccc3Cl)noc2C)c1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is MTKXQOAGAQTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-5-15-9-7-10-16(12-15)24(4)21(25)19-14(3)26-23-20(19)18-13(2)8-6-11-17(18)22/h1,6-12H,2-4H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-N-(3-ethynylphenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90352685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).