1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane

C25H31NO4S — CID 160775489

IUPAC1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
SMILESC.CCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C24H27NO4S.CH4/c1-3-19-12-14-21(15-13-19)24-25-23(18(2)29-24)17-30(27,28)16-22(26)11-7-10-20-8-5-4-6-9-20;/h4-6,8-9,12-15H,3,7,10-11,16-17H2,1-2H3;1H4
InChIKeyRZWSPMIGOZXEMM-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.36
Rot. Bonds10

About 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane (PubChem CID 160775489) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane.

Molecular Properties

Compound Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
PubChem CID160775489
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
SMILESC.CCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C24H27NO4S.CH4/c1-3-19-12-14-21(15-13-19)24-25-23(18(2)29-24)17-30(27,28)16-22(26)11-7-10-20-8-5-4-6-9-20;/h4-6,8-9,12-15H,3,7,10-11,16-17H2,1-2H3;1H4
InChIKeyRZWSPMIGOZXEMM-UHFFFAOYSA-N
XLogP5.36
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane with MolForge

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Related Compounds

5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
CID 161351135
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
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorocyclohexa-1,3-dien-1-yl)pentan-2-one
CID 158067965
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158024821
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
CID 158304294
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(cyclohexen-1-yl)pentan-2-one
CID 152840571

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane?
The IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane (CID 160775489) is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane.
What is the SMILES notation for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane?
The canonical SMILES for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane is C.CCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CCCc3ccccc3)c(C)o2)cc1.
What is the InChIKey of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane?
The InChIKey is RZWSPMIGOZXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S.CH4/c1-3-19-12-14-21(15-13-19)24-25-23(18(2)29-24)17-30(27,28)16-22(26)11-7-10-20-8-5-4-6-9-20;/h4-6,8-9,12-15H,3,7,10-11,16-17H2,1-2H3;1H4.
What are the key properties of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane?
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane has a molecular weight of 441.59 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane is sourced from PubChem (CID 160775489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).