(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

C21H19N3O5 — CID 90543125

IUPAC(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccoc3)o2)CC1
InChIInChI=1S/C21H19N3O5/c25-19(4-2-14-1-3-17-18(11-14)28-13-27-17)24-8-5-15(6-9-24)20-22-23-21(29-20)16-7-10-26-12-16/h1-4,7,10-12,15H,5-6,8-9,13H2/b4-2+
InChIKeyLWEFNVDREIHIBY-DUXPYHPUSA-N
MW393.40 g/mol
LogP3.48
Rot. Bonds4

About (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

(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 (PubChem CID 90543125) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90543125
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccoc3)o2)CC1
InChIInChI=1S/C21H19N3O5/c25-19(4-2-14-1-3-17-18(11-14)28-13-27-17)24-8-5-15(6-9-24)20-22-23-21(29-20)16-7-10-26-12-16/h1-4,7,10-12,15H,5-6,8-9,13H2/b4-2+
InChIKeyLWEFNVDREIHIBY-DUXPYHPUSA-N
XLogP3.48
TPSA90.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
CID 90522377
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 90543153
3-(1,3-benzodioxol-5-yl)-1-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 71961318
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
[3-(dimethylamino)phenyl]-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90543217
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole
CID 90543458
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
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2nnc(-c3ccoc3)o2)CC1.
What is the InChIKey of (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?
The InChIKey is LWEFNVDREIHIBY-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-19(4-2-14-1-3-17-18(11-14)28-13-27-17)24-8-5-15(6-9-24)20-22-23-21(29-20)16-7-10-26-12-16/h1-4,7,10-12,15H,5-6,8-9,13H2/b4-2+.
What are the key properties of (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?
(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 has a molecular weight of 393.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90543125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).