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

C24H26FNO2S — CID 157496940

IUPAC1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
SMILESCCc1ccc(-c2nc(CSCC(=O)CCCc3ccc(F)cc3)c(C)o2)cc1
InChIInChI=1S/C24H26FNO2S/c1-3-18-7-11-20(12-8-18)24-26-23(17(2)28-24)16-29-15-22(27)6-4-5-19-9-13-21(25)14-10-19/h7-14H,3-6,15-16H2,1-2H3
InChIKeyFNGJHSOJWPBBOU-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.18
Rot. Bonds10

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

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one (PubChem CID 157496940) has the molecular formula C24H26FNO2S and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
PubChem CID157496940
Molecular FormulaC24H26FNO2S
Molecular Weight411.54 g/mol
Exact Mass411.17
IUPAC Name1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
SMILESCCc1ccc(-c2nc(CSCC(=O)CCCc3ccc(F)cc3)c(C)o2)cc1
InChIInChI=1S/C24H26FNO2S/c1-3-18-7-11-20(12-8-18)24-26-23(17(2)28-24)16-29-15-22(27)6-4-5-19-9-13-21(25)14-10-19/h7-14H,3-6,15-16H2,1-2H3
InChIKeyFNGJHSOJWPBBOU-UHFFFAOYSA-N
XLogP6.18
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?
The IUPAC name of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one (CID 157496940) is 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one.
What is the SMILES notation for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?
The canonical SMILES for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one is CCc1ccc(-c2nc(CSCC(=O)CCCc3ccc(F)cc3)c(C)o2)cc1.
What is the InChIKey of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?
The InChIKey is FNGJHSOJWPBBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2S/c1-3-18-7-11-20(12-8-18)24-26-23(17(2)28-24)16-29-15-22(27)6-4-5-19-9-13-21(25)14-10-19/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one?
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one has a molecular weight of 411.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one is sourced from PubChem (CID 157496940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).