5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one

C16H16N2O2S — CID 60590586

IUPAC5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
SMILESCc1cc(C)c(Cn2nc(-c3cccs3)oc2=O)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-10-7-11(2)13(12(3)8-10)9-18-16(19)20-15(17-18)14-5-4-6-21-14/h4-8H,9H2,1-3H3
InChIKeyZLSVQDXHDDEALJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.54
Rot. Bonds3

About 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one

5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 60590586) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID60590586
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one
SMILESCc1cc(C)c(Cn2nc(-c3cccs3)oc2=O)c(C)c1
InChIInChI=1S/C16H16N2O2S/c1-10-7-11(2)13(12(3)8-10)9-18-16(19)20-15(17-18)14-5-4-6-21-14/h4-8H,9H2,1-3H3
InChIKeyZLSVQDXHDDEALJ-UHFFFAOYSA-N
XLogP3.54
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 9394906
1-(5-naphthalen-2-yl-2-thiophen-3-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 57402880
5-Thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
CID 25612047
3-[(2,3-Difluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26053850
5-Thiophen-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
CID 26566421
3-[(3-Fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 26566464
3-[[Methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27056852
3-[(2-Fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 29239847
N-methyl-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30776019
N-[(4-fluoro-3-methylphenyl)methyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 30778648
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 38136087
N-[(4-fluorophenyl)methyl]-N-methyl-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 47013970

Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one (CID 60590586) is 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one is Cc1cc(C)c(Cn2nc(-c3cccs3)oc2=O)c(C)c1.
What is the InChIKey of 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is ZLSVQDXHDDEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10-7-11(2)13(12(3)8-10)9-18-16(19)20-15(17-18)14-5-4-6-21-14/h4-8H,9H2,1-3H3.
What are the key properties of 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one?
5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 300.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-3-[(2,4,6-trimethylphenyl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 60590586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).