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

C16H20N2O2S2 — CID 122175311

IUPAC2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCCC2)c(C)o1
InChIInChI=1S/C16H20N2O2S2/c1-11-5-8-22-15(11)16-17-13(12(2)20-16)9-21-10-14(19)18-6-3-4-7-18/h5,8H,3-4,6-7,9-10H2,1-2H3
InChIKeyYANPYODSELEXOJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.88
Rot. Bonds5

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

2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 122175311) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID122175311
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccsc1-c1nc(CSCC(=O)N2CCCC2)c(C)o1
InChIInChI=1S/C16H20N2O2S2/c1-11-5-8-22-15(11)16-17-13(12(2)20-16)9-21-10-14(19)18-6-3-4-7-18/h5,8H,3-4,6-7,9-10H2,1-2H3
InChIKeyYANPYODSELEXOJ-UHFFFAOYSA-N
XLogP3.88
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 122175311) is 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccsc1-c1nc(CSCC(=O)N2CCCC2)c(C)o1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YANPYODSELEXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-11-5-8-22-15(11)16-17-13(12(2)20-16)9-21-10-14(19)18-6-3-4-7-18/h5,8H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 336.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 122175311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).