(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C17H22N2O3S — CID 134033946

IUPAC(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O3S/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-23(21,22)14-16/h1-7,16H,8-14H2/b7-6+
InChIKeyJXBMDDCNRHOAFO-VOTSOKGWSA-N
MW334.44 g/mol
LogP1.03
Rot. Bonds3

About (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 134033946) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID134033946
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N2O3S/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-23(21,22)14-16/h1-7,16H,8-14H2/b7-6+
InChIKeyJXBMDDCNRHOAFO-VOTSOKGWSA-N
XLogP1.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 8857598
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
N-(1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51240387
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86958240
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
3-[4-[(Z)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 84593330
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 68776266

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 134033946) is (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is JXBMDDCNRHOAFO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-17(7-6-15-4-2-1-3-5-15)19-11-9-18(10-12-19)16-8-13-23(21,22)14-16/h1-7,16H,8-14H2/b7-6+.
What are the key properties of (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 334.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 134033946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).