3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H15FN2O2S — CID 17095752

IUPAC3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H15FN2O2S/c1-23-16-5-3-2-4-13(16)19-17(21)15-10-14(20-22-15)11-6-8-12(18)9-7-11/h2-9,15H,10H2,1H3,(H,19,21)
InChIKeyDSQLHFMOBZMBNO-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.68
Rot. Bonds4

About 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 17095752) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID17095752
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Name3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCSc1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C17H15FN2O2S/c1-23-16-5-3-2-4-13(16)19-17(21)15-10-14(20-22-15)11-6-8-12(18)9-7-11/h2-9,15H,10H2,1H3,(H,19,21)
InChIKeyDSQLHFMOBZMBNO-UHFFFAOYSA-N
XLogP3.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491661
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743
(5R)-N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503766
(5R)-3-(3-fluorophenyl)-N-(2-prop-2-enylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51726167
(5R)-3-(4-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503725
N-(3-fluoro-4-methylphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491706
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
(5S)-N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503706
(5R)-N-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503762
3-(4-fluorophenyl)-N-[3-(methoxymethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 171133353
3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 102556994
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 17095752) is 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CSc1ccccc1NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DSQLHFMOBZMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-23-16-5-3-2-4-13(16)19-17(21)15-10-14(20-22-15)11-6-8-12(18)9-7-11/h2-9,15H,10H2,1H3,(H,19,21).
What are the key properties of 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 330.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 17095752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).