1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

C16H14F3N3O2S — CID 38846407

IUPAC1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCc1sc(-c2nnc(Cn3cc(C(F)(F)F)ccc3=O)o2)cc1C
InChIInChI=1S/C16H14F3N3O2S/c1-3-11-9(2)6-12(25-11)15-21-20-13(24-15)8-22-7-10(16(17,18)19)4-5-14(22)23/h4-7H,3,8H2,1-2H3
InChIKeyILAJKCMYTYIWHA-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.90
Rot. Bonds4

About 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one

1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 38846407) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID38846407
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCCc1sc(-c2nnc(Cn3cc(C(F)(F)F)ccc3=O)o2)cc1C
InChIInChI=1S/C16H14F3N3O2S/c1-3-11-9(2)6-12(25-11)15-21-20-13(24-15)8-22-7-10(16(17,18)19)4-5-14(22)23/h4-7H,3,8H2,1-2H3
InChIKeyILAJKCMYTYIWHA-UHFFFAOYSA-N
XLogP3.90
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one (CID 38846407) is 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is CCc1sc(-c2nnc(Cn3cc(C(F)(F)F)ccc3=O)o2)cc1C.
What is the InChIKey of 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is ILAJKCMYTYIWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-3-11-9(2)6-12(25-11)15-21-20-13(24-15)8-22-7-10(16(17,18)19)4-5-14(22)23/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 369.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 38846407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).