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

C19H25NO2S — CID 149406146

IUPAC4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
SMILESCCC(C)CC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C19H25NO2S/c1-5-13(2)10-17(21)11-23-12-18-15(4)22-19(20-18)16-8-6-14(3)7-9-16/h6-9,13H,5,10-12H2,1-4H3
InChIKeyYQIHDIKJRBTYTH-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.20
Rot. Bonds8

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

4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one (PubChem CID 149406146) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
PubChem CID149406146
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
SMILESCCC(C)CC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C19H25NO2S/c1-5-13(2)10-17(21)11-23-12-18-15(4)22-19(20-18)16-8-6-14(3)7-9-16/h6-9,13H,5,10-12H2,1-4H3
InChIKeyYQIHDIKJRBTYTH-UHFFFAOYSA-N
XLogP5.20
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
CID 158083417
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
N-butan-2-yl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860291
N-(3-ethoxypropyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860328
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6619419
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 122175305
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 5307495
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 3240583

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one?
The IUPAC name of 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one (CID 149406146) is 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one.
What is the SMILES notation for 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one?
The canonical SMILES for 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one is CCC(C)CC(=O)CSCc1nc(-c2ccc(C)cc2)oc1C.
What is the InChIKey of 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one?
The InChIKey is YQIHDIKJRBTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-5-13(2)10-17(21)11-23-12-18-15(4)22-19(20-18)16-8-6-14(3)7-9-16/h6-9,13H,5,10-12H2,1-4H3.
What are the key properties of 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one?
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one has a molecular weight of 331.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one is sourced from PubChem (CID 149406146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).