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

C18H14F3N3O2S — CID 43973939

IUPACN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C18H14F3N3O2S/c1-27-14-7-5-11(6-8-14)9-15-23-24-17(26-15)22-16(25)12-3-2-4-13(10-12)18(19,20)21/h2-8,10H,9H2,1H3,(H,22,24,25)
InChIKeyZBHAMIFVHMGYMQ-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.65
Rot. Bonds5

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

N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 43973939) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID43973939
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(Cc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C18H14F3N3O2S/c1-27-14-7-5-11(6-8-14)9-15-23-24-17(26-15)22-16(25)12-3-2-4-13(10-12)18(19,20)21/h2-8,10H,9H2,1H3,(H,22,24,25)
InChIKeyZBHAMIFVHMGYMQ-UHFFFAOYSA-N
XLogP4.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide (CID 43973939) is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide is CSc1ccc(Cc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZBHAMIFVHMGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-27-14-7-5-11(6-8-14)9-15-23-24-17(26-15)22-16(25)12-3-2-4-13(10-12)18(19,20)21/h2-8,10H,9H2,1H3,(H,22,24,25).
What are the key properties of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 393.39 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 43973939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).