1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one

C17H21NO2S — CID 157392468

IUPAC1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
SMILESCCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C17H21NO2S/c1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyVTXYXINCZCEGSQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.56
Rot. Bonds7

About 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one

1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one (PubChem CID 157392468) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one.

Molecular Properties

Compound Name1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
PubChem CID157392468
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
SMILESCCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C17H21NO2S/c1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3
InChIKeyVTXYXINCZCEGSQ-UHFFFAOYSA-N
XLogP4.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)
CID 160868076
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
CID 121359893
1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
CID 149258280
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
CID 158083417
N-(3-ethoxypropyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860328
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 3240583
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
N-cycloheptyl-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860232
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174238

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one?
The IUPAC name of 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one (CID 157392468) is 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one.
What is the SMILES notation for 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one?
The canonical SMILES for 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one is CCCC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.
What is the InChIKey of 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one?
The InChIKey is VTXYXINCZCEGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-5-15(19)10-21-11-16-13(3)20-17(18-16)14-8-6-12(2)7-9-14/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one?
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one has a molecular weight of 303.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one is sourced from PubChem (CID 157392468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).