1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C21H20ClN3O4 — CID 121095238

IUPAC1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-27-17-7-6-13(8-18(17)28-2)9-19(26)25-11-15(12-25)21-23-20(24-29-21)14-4-3-5-16(22)10-14/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyNIXHQQNCQRHRBQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.58
Rot. Bonds6

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

1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 121095238) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID121095238
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1OC
InChIInChI=1S/C21H20ClN3O4/c1-27-17-7-6-13(8-18(17)28-2)9-19(26)25-11-15(12-25)21-23-20(24-29-21)14-4-3-5-16(22)10-14/h3-8,10,15H,9,11-12H2,1-2H3
InChIKeyNIXHQQNCQRHRBQ-UHFFFAOYSA-N
XLogP3.58
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 121095489
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
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095143
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42764576
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125125950
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 121095249
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 121095225
2-(3-methoxyphenyl)-1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121096693
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenyl)ethanone
CID 121096632
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxypiperidin-1-yl)methanone
CID 71451194

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 121095238) is 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1OC.
What is the InChIKey of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is NIXHQQNCQRHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-27-17-7-6-13(8-18(17)28-2)9-19(26)25-11-15(12-25)21-23-20(24-29-21)14-4-3-5-16(22)10-14/h3-8,10,15H,9,11-12H2,1-2H3.
What are the key properties of 1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 413.86 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 121095238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).