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

C17H12F3N3O3S — CID 99814846

IUPACN-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[S@](=O)c1ccccc1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-27(25)13-5-3-2-4-12(13)21-15(24)11-8-6-10(7-9-11)14-22-16(26-23-14)17(18,19)20/h2-9H,1H3,(H,21,24)/t27-/m0/s1
InChIKeyFNKPUEAGRWLJID-MHZLTWQESA-N
MW395.36 g/mol
LogP3.75
Rot. Bonds4

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

N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 99814846) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID99814846
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC NameN-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[S@](=O)c1ccccc1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-27(25)13-5-3-2-4-12(13)21-15(24)11-8-6-10(7-9-11)14-22-16(26-23-14)17(18,19)20/h2-9H,1H3,(H,21,24)/t27-/m0/s1
InChIKeyFNKPUEAGRWLJID-MHZLTWQESA-N
XLogP3.75
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-2-fluorophenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 75420058
N-naphthalen-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175248067
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86777420
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
N-(6-amino-3-pyridinyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86813751
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
N-[(Z)-methoxyiminomethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 159324725
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 99814846) is N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[S@](=O)c1ccccc1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is FNKPUEAGRWLJID-MHZLTWQESA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-27(25)13-5-3-2-4-12(13)21-15(24)11-8-6-10(7-9-11)14-22-16(26-23-14)17(18,19)20/h2-9H,1H3,(H,21,24)/t27-/m0/s1.
What are the key properties of N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 395.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-methylsulfinyl]phenyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 99814846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).