(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one

C19H19NO3S — CID 90522377

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C19H19NO3S/c21-19(4-2-14-1-3-17-18(11-14)23-13-22-17)20-8-5-15(6-9-20)16-7-10-24-12-16/h1-4,7,10-12,15H,5-6,8-9,13H2/b4-2+
InChIKeyZLHUWOFUPAYIJY-DUXPYHPUSA-N
MW341.43 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 90522377) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID90522377
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C19H19NO3S/c21-19(4-2-14-1-3-17-18(11-14)23-13-22-17)20-8-5-15(6-9-20)16-7-10-24-12-16/h1-4,7,10-12,15H,5-6,8-9,13H2/b4-2+
InChIKeyZLHUWOFUPAYIJY-DUXPYHPUSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180661
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
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
(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-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
(E)-3-(1,3-benzodioxol-5-yl)-1-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]prop-2-en-1-one
CID 129356767
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one (CID 90522377) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCC(c2ccsc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is ZLHUWOFUPAYIJY-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-19(4-2-14-1-3-17-18(11-14)23-13-22-17)20-8-5-15(6-9-20)16-7-10-24-12-16/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-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 341.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-thiophen-3-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90522377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).