1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one

C18H21N3O3 — CID 166406173

IUPAC1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(Cc3ccccc3OC)no2)CC1
InChIInChI=1S/C18H21N3O3/c1-3-17(22)21-10-8-13(9-11-21)18-19-16(20-24-18)12-14-6-4-5-7-15(14)23-2/h3-7,13H,1,8-12H2,2H3
InChIKeyJGOVFTKIXUBRGS-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166406173) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166406173
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2nc(Cc3ccccc3OC)no2)CC1
InChIInChI=1S/C18H21N3O3/c1-3-17(22)21-10-8-13(9-11-21)18-19-16(20-24-18)12-14-6-4-5-7-15(14)23-2/h3-7,13H,1,8-12H2,2H3
InChIKeyJGOVFTKIXUBRGS-UHFFFAOYSA-N
XLogP2.56
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-phenylmethanone
CID 121097488
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylazetidine-1-carboxamide
CID 121097799
1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-phenylbutan-1-one
CID 71784336
5-(1-ethylsulfonylazetidin-3-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 71784381
2-(3,4-dimethoxyphenyl)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097560
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]azetidin-1-yl]-pyridin-3-ylmethanone
CID 121097608
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-thiophen-2-ylazetidine-1-carboxamide
CID 121097778
2-(3-methoxyphenoxy)-1-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121097548
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]-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 121097788
(Z)-3-(2-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94570799

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 166406173) is 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(Cc3ccccc3OC)no2)CC1.
What is the InChIKey of 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JGOVFTKIXUBRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-17(22)21-10-8-13(9-11-21)18-19-16(20-24-18)12-14-6-4-5-7-15(14)23-2/h3-7,13H,1,8-12H2,2H3.
What are the key properties of 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166406173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).