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

C22H23N3O5 — CID 75120247

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)cc1OC
InChIInChI=1S/C22H23N3O5/c1-27-17-7-5-15(14-19(17)28-2)6-8-20(26)25-11-9-16(10-12-25)21-23-24-22(30-21)18-4-3-13-29-18/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyRIPGKKCZJDWTNI-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.77
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 75120247) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID75120247
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)cc1OC
InChIInChI=1S/C22H23N3O5/c1-27-17-7-5-15(14-19(17)28-2)6-8-20(26)25-11-9-16(10-12-25)21-23-24-22(30-21)18-4-3-13-29-18/h3-8,13-14,16H,9-12H2,1-2H3
InChIKeyRIPGKKCZJDWTNI-UHFFFAOYSA-N
XLogP3.77
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 55330464
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
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
(E)-3-(3,4-dimethoxyphenyl)-1-(3-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 131702985
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-3-yloxypiperidin-1-yl)prop-2-en-1-one
CID 90565992
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 90543125
(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)-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)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726302

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 75120247) is 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCC(c3nnc(-c4ccco4)o3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RIPGKKCZJDWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-27-17-7-5-15(14-19(17)28-2)6-8-20(26)25-11-9-16(10-12-25)21-23-24-22(30-21)18-4-3-13-29-18/h3-8,13-14,16H,9-12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 409.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 75120247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).