1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

C17H17F3N4O3S — CID 166924962

IUPAC1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESCCSCON=C1CN(C(=O)Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H17F3N4O3S/c1-2-28-10-26-22-13-8-24(9-13)14(25)7-11-3-5-12(6-4-11)15-21-16(27-23-15)17(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyYJNBKAXVURRWTF-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.22
Rot. Bonds7

About 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone

1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (PubChem CID 166924962) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
PubChem CID166924962
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
SMILESCCSCON=C1CN(C(=O)Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H17F3N4O3S/c1-2-28-10-26-22-13-8-24(9-13)14(25)7-11-3-5-12(6-4-11)15-21-16(27-23-15)17(18,19)20/h3-6H,2,7-10H2,1H3
InChIKeyYJNBKAXVURRWTF-UHFFFAOYSA-N
XLogP3.22
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,2,2-trifluoroethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 166924969
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
2-(4-methoxyphenyl)-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461523
2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 156780380
1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
CID 146461648
[1-ethoxy-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]azanium chloride
CID 142514896
1-(5-methyl-2-pyridinyl)-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 176889416
2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461707
(4-methoxyiminopiperidin-1-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 137451002
(Z)-1-morpholin-4-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methoxy]ethanimine
CID 146253899
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone (CID 166924962) is 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is CCSCON=C1CN(C(=O)Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
The InChIKey is YJNBKAXVURRWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-2-28-10-26-22-13-8-24(9-13)14(25)7-11-3-5-12(6-4-11)15-21-16(27-23-15)17(18,19)20/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone?
1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone has a molecular weight of 414.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone is sourced from PubChem (CID 166924962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).