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

C19H16F3N3O2S — CID 43975320

IUPACN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-2-28-15-9-3-12(4-10-15)11-16-24-25-18(27-16)23-17(26)13-5-7-14(8-6-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25,26)
InChIKeyULHSHXOJVWBTJO-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.04
Rot. Bonds6

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

N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 43975320) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID43975320
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC NameN-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCSc1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1
InChIInChI=1S/C19H16F3N3O2S/c1-2-28-15-9-3-12(4-10-15)11-16-24-25-18(27-16)23-17(26)13-5-7-14(8-6-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25,26)
InChIKeyULHSHXOJVWBTJO-UHFFFAOYSA-N
XLogP5.04
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43973690
4-ethoxy-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975408
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3,5-dimethylbenzamide
CID 43975536
4-ethylsulfanyl-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972474
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-pentoxybenzamide
CID 43975392
3-bromo-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975347
N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 43975049
4-[cyclopropyl(methyl)sulfamoyl]-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975500
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 43975293
2,5-dichloro-N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975298
4-acetyl-N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973731
N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-propan-2-ylsulfanylbenzamide
CID 43973311

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 43975320) is N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide is CCSc1ccc(Cc2nnc(NC(=O)c3ccc(C(F)(F)F)cc3)o2)cc1.
What is the InChIKey of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is ULHSHXOJVWBTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-2-28-15-9-3-12(4-10-15)11-16-24-25-18(27-16)23-17(26)13-5-7-14(8-6-13)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,25,26).
What are the key properties of N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 407.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 43975320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).