1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone

C22H23N3O4 — CID 121097552

IUPAC1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCOc1ccccc1Cc1noc(C2CN(C(=O)COc3cccc(C)c3)C2)n1
InChIInChI=1S/C22H23N3O4/c1-15-6-5-8-18(10-15)28-14-21(26)25-12-17(13-25)22-23-20(24-29-22)11-16-7-3-4-9-19(16)27-2/h3-10,17H,11-14H2,1-2H3
InChIKeyABYMYSSHUXHVNA-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.98
Rot. Bonds7

About 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone

1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 121097552) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID121097552
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCOc1ccccc1Cc1noc(C2CN(C(=O)COc3cccc(C)c3)C2)n1
InChIInChI=1S/C22H23N3O4/c1-15-6-5-8-18(10-15)28-14-21(26)25-12-17(13-25)22-23-20(24-29-22)11-16-7-3-4-9-19(16)27-2/h3-10,17H,11-14H2,1-2H3
InChIKeyABYMYSSHUXHVNA-UHFFFAOYSA-N
XLogP2.98
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenoxy)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097548
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
1-[2-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 121097611
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
N-(2,4-dimethoxyphenyl)-3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxamide
CID 121097779
[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-pyridin-3-ylmethanone
CID 121097608
5-[1-[(2,5-dimethylphenyl)methyl]azetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784369
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylbutan-1-one
CID 71784336
1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121096620
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 121093062
5-[1-(2-methoxy-5-methylphenyl)sulfonylazetidin-3-yl]-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 121097837

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone (CID 121097552) is 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone is COc1ccccc1Cc1noc(C2CN(C(=O)COc3cccc(C)c3)C2)n1.
What is the InChIKey of 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is ABYMYSSHUXHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-6-5-8-18(10-15)28-14-21(26)25-12-17(13-25)22-23-20(24-29-22)11-16-7-3-4-9-19(16)27-2/h3-10,17H,11-14H2,1-2H3.
What are the key properties of 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 393.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 121097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).