(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one

C19H23N3O4 — CID 121098519

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(c3nc(C(C)C)no3)C2)cc1OC
InChIInChI=1S/C19H23N3O4/c1-12(2)18-20-19(26-21-18)14-10-22(11-14)17(23)8-6-13-5-7-15(24-3)16(9-13)25-4/h5-9,12,14H,10-11H2,1-4H3/b8-6+
InChIKeyAZCIALFTTQKTII-SOFGYWHQSA-N
MW357.41 g/mol
LogP2.85
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 121098519) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
PubChem CID121098519
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(c3nc(C(C)C)no3)C2)cc1OC
InChIInChI=1S/C19H23N3O4/c1-12(2)18-20-19(26-21-18)14-10-22(11-14)17(23)8-6-13-5-7-15(24-3)16(9-13)25-4/h5-9,12,14H,10-11H2,1-4H3/b8-6+
InChIKeyAZCIALFTTQKTII-SOFGYWHQSA-N
XLogP2.85
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75835351
3-phenyl-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75765861
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
2-(4-methoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121098540
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 121154804
3-(3,4-diethoxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 55885835
1-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]azetidin-3-yl]piperidine-4-carboxamide
CID 171139181

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one (CID 121098519) is (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC(c3nc(C(C)C)no3)C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is AZCIALFTTQKTII-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12(2)18-20-19(26-21-18)14-10-22(11-14)17(23)8-6-13-5-7-15(24-3)16(9-13)25-4/h5-9,12,14H,10-11H2,1-4H3/b8-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 357.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121098519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).