1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one

C20H18ClN3O2S — CID 56764563

IUPAC1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C20H18ClN3O2S/c21-16-6-4-5-14(11-16)19-22-20(26-23-19)15-12-24(13-15)18(25)9-10-27-17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-13H2
InChIKeyKGIOCRRXWRTCEV-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.50
Rot. Bonds6

About 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 56764563) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID56764563
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIInChI=1S/C20H18ClN3O2S/c21-16-6-4-5-14(11-16)19-22-20(26-23-19)15-12-24(13-15)18(25)9-10-27-17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-13H2
InChIKeyKGIOCRRXWRTCEV-UHFFFAOYSA-N
XLogP4.50
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one with MolForge

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Related Compounds

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 121095144
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 121095249
2-[4-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 121095320
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121095225
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 121095319
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121095297
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121095485
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 121095238
[6-[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-6-oxohexyl]azanium
CID 7289117
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760477
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 56764561

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one (CID 56764563) is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one is O=C(CCSc1ccccc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1.
What is the InChIKey of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is KGIOCRRXWRTCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-16-6-4-5-14(11-16)19-22-20(26-23-19)15-12-24(13-15)18(25)9-10-27-17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-13H2.
What are the key properties of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 399.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 56764563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).