2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide

C13H12F3N3O3S — CID 134351972

IUPAC2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)o1
InChIInChI=1S/C13H12F3N3O3S/c1-6-8(11(20)17-12-19-18-7(2)22-12)4-5-9(13(14,15)16)10(6)23(3)21/h4-5H,1-3H3,(H,17,19,20)
InChIKeyWLOCHVGIYFKEQD-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.69
Rot. Bonds3

About 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide

2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide (PubChem CID 134351972) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
PubChem CID134351972
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide
SMILESCc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)o1
InChIInChI=1S/C13H12F3N3O3S/c1-6-8(11(20)17-12-19-18-7(2)22-12)4-5-9(13(14,15)16)10(6)23(3)21/h4-5H,1-3H3,(H,17,19,20)
InChIKeyWLOCHVGIYFKEQD-UHFFFAOYSA-N
XLogP2.69
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide (CID 134351972) is 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide is Cc1nnc(NC(=O)c2ccc(C(F)(F)F)c(S(C)=O)c2C)o1.
What is the InChIKey of 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
The InChIKey is WLOCHVGIYFKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-6-8(11(20)17-12-19-18-7(2)22-12)4-5-9(13(14,15)16)10(6)23(3)21/h4-5H,1-3H3,(H,17,19,20).
What are the key properties of 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide?
2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide has a molecular weight of 347.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-3-methylsulfinyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 134351972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).