4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

C18H14F3N3O2S — CID 43972474

IUPAC4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1ccc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H14F3N3O2S/c1-2-27-14-9-5-11(6-10-14)15(25)22-17-24-23-16(26-17)12-3-7-13(8-4-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,24,25)
InChIKeySMMYVNKTICMPIK-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.12
Rot. Bonds5

About 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43972474) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43972474
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCCSc1ccc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C18H14F3N3O2S/c1-2-27-14-9-5-11(6-10-14)15(25)22-17-24-23-16(26-17)12-3-7-13(8-4-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,24,25)
InChIKeySMMYVNKTICMPIK-UHFFFAOYSA-N
XLogP5.12
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-ethylsulfanylbenzamide
CID 43975714
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975320
2-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972468
4-chloro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972349
4-(dimethylsulfamoyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972303
N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethylsulfanyl)benzamide
CID 155239262
2-(4-methylsulfanylphenyl)-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43972500
N-[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-ethylsulfanylbenzamide
CID 41044404
4-ethoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578105
2-ethylsulfonyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972467
5-methyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 43972322
N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 43972313

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43972474) is 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is CCSc1ccc(C(=O)Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is SMMYVNKTICMPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-2-27-14-9-5-11(6-10-14)15(25)22-17-24-23-16(26-17)12-3-7-13(8-4-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,24,25).
What are the key properties of 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?
4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 393.39 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43972474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).