3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

C18H18ClFN2O2 — CID 4192063

IUPAC3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C18H18ClFN2O2/c1-5-18(6-2,7-3)21-17(23)14-11(4)24-22-16(14)15-12(19)9-8-10-13(15)20/h1,8-10H,6-7H2,2-4H3,(H,21,23)
InChIKeyJVUIGFQPQKIDNL-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.36
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4192063) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID4192063
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C18H18ClFN2O2/c1-5-18(6-2,7-3)21-17(23)14-11(4)24-22-16(14)15-12(19)9-8-10-13(15)20/h1,8-10H,6-7H2,2-4H3,(H,21,23)
InChIKeyJVUIGFQPQKIDNL-UHFFFAOYSA-N
XLogP4.36
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.36
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-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803123
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
3-(2-chloro-6-fluorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 5223953
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2-chloro-6-fluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 33305648
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
3-(2-chloro-6-fluorophenyl)-N-[(3-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209822

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide (CID 4192063) is 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide is C#CC(CC)(CC)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JVUIGFQPQKIDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-5-18(6-2,7-3)21-17(23)14-11(4)24-22-16(14)15-12(19)9-8-10-13(15)20/h1,8-10H,6-7H2,2-4H3,(H,21,23).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 348.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4192063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).