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

C18H14F3N3O2S — CID 86777421

IUPACN-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)17-23-15(24-26-17)12-6-8-13(9-7-12)16(25)22-10-11-27-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,22,25)
InChIKeyUSSWHFHJZIVJPC-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.28
Rot. Bonds6

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

N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 86777421) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID86777421
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC NameN-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCCSc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)17-23-15(24-26-17)12-6-8-13(9-7-12)16(25)22-10-11-27-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,22,25)
InChIKeyUSSWHFHJZIVJPC-UHFFFAOYSA-N
XLogP4.28
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230893
N-(3-ethoxypropyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489886
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370356
N-naphthalen-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175248067
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-[2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]pyridine-2-carboxamide
CID 71558280
N-(2-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 139370186
N-cyclobutyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230838
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-cyclooctyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489709
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 86777421) is N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCCSc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is USSWHFHJZIVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)17-23-15(24-26-17)12-6-8-13(9-7-12)16(25)22-10-11-27-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,22,25).
What are the key properties of N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 393.39 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 86777421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).