2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone

C18H17N3O2S2 — CID 121097107

IUPAC2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C18H17N3O2S2/c22-16(12-25-10-13-4-2-1-3-5-13)21-8-15(9-21)18-19-17(20-23-18)14-6-7-24-11-14/h1-7,11,15H,8-10,12H2
InChIKeyXFNWRWFLFASOIH-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.66
Rot. Bonds6

About 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone

2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone (PubChem CID 121097107) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
PubChem CID121097107
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CC(c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C18H17N3O2S2/c22-16(12-25-10-13-4-2-1-3-5-13)21-8-15(9-21)18-19-17(20-23-18)14-6-7-24-11-14/h1-7,11,15H,8-10,12H2
InChIKeyXFNWRWFLFASOIH-UHFFFAOYSA-N
XLogP3.66
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-oxo-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethyl]isoindole-1,3-dione
CID 121097155
3-(4-methoxyphenyl)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]propan-1-one
CID 121097140
(5-chlorothiophen-2-yl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097181
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121097186
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 71784273
N-(thiophen-2-ylmethyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097329
(3-chlorophenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097062
N-(2,6-difluorophenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097325
N-(2-ethoxyphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097328
(3,5-dimethoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097054
N-(4-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097314
(3-methoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71784245

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone (CID 121097107) is 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CC(c2nc(-c3ccsc3)no2)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone?
The InChIKey is XFNWRWFLFASOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c22-16(12-25-10-13-4-2-1-3-5-13)21-8-15(9-21)18-19-17(20-23-18)14-6-7-24-11-14/h1-7,11,15H,8-10,12H2.
What are the key properties of 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone?
2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone has a molecular weight of 371.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone is sourced from PubChem (CID 121097107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).