2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C14H14F3N3O2S — CID 125421762

IUPAC2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCSc1ccc(C)c(C(=O)N[C@@H](C)c2nc(C(F)(F)F)no2)c1
InChIInChI=1S/C14H14F3N3O2S/c1-7-4-5-9(23-3)6-10(7)11(21)18-8(2)12-19-13(20-22-12)14(15,16)17/h4-6,8H,1-3H3,(H,18,21)/t8-/m0/s1
InChIKeyOZBBXOMTZKGBFX-QMMMGPOBSA-N
MW345.35 g/mol
LogP3.61
Rot. Bonds4

About 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 125421762) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID125421762
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCSc1ccc(C)c(C(=O)N[C@@H](C)c2nc(C(F)(F)F)no2)c1
InChIInChI=1S/C14H14F3N3O2S/c1-7-4-5-9(23-3)6-10(7)11(21)18-8(2)12-19-13(20-22-12)14(15,16)17/h4-6,8H,1-3H3,(H,18,21)/t8-/m0/s1
InChIKeyOZBBXOMTZKGBFX-QMMMGPOBSA-N
XLogP3.61
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 125421762) is 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is CSc1ccc(C)c(C(=O)N[C@@H](C)c2nc(C(F)(F)F)no2)c1.
What is the InChIKey of 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is OZBBXOMTZKGBFX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-7-4-5-9(23-3)6-10(7)11(21)18-8(2)12-19-13(20-22-12)14(15,16)17/h4-6,8H,1-3H3,(H,18,21)/t8-/m0/s1.
What are the key properties of 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 345.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfanyl-N-[(1S)-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 125421762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).