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

C18H22N2O2S — CID 3243729

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2nc(CSCC(=O)N3CCCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-5-7-15(8-6-13)18-19-16(14(2)22-18)11-23-12-17(21)20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3
InChIKeyJMFXYJNLLGLKFL-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.81
Rot. Bonds5

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

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 3243729) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID3243729
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(-c2nc(CSCC(=O)N3CCCC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O2S/c1-13-5-7-15(8-6-13)18-19-16(14(2)22-18)11-23-12-17(21)20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3
InChIKeyJMFXYJNLLGLKFL-UHFFFAOYSA-N
XLogP3.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 3243729) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccc(-c2nc(CSCC(=O)N3CCCC3)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JMFXYJNLLGLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-13-5-7-15(8-6-13)18-19-16(14(2)22-18)11-23-12-17(21)20-9-3-4-10-20/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 330.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).