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

C20H28N2O3S — CID 110300510

IUPAC3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCS(=O)(=O)C1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H28N2O3S/c23-20(9-8-19-10-16-26(24,25)17-19)22-14-12-21(13-15-22)11-4-7-18-5-2-1-3-6-18/h1-7,19H,8-17H2/b7-4+
InChIKeyUHKKPUWTVNTUOB-QPJJXVBHSA-N
MW376.52 g/mol
LogP2.06
Rot. Bonds6

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

3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 110300510) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID110300510
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCS(=O)(=O)C1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H28N2O3S/c23-20(9-8-19-10-16-26(24,25)17-19)22-14-12-21(13-15-22)11-4-7-18-5-2-1-3-6-18/h1-7,19H,8-17H2/b7-4+
InChIKeyUHKKPUWTVNTUOB-QPJJXVBHSA-N
XLogP2.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108989782
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
3-[1-(3-phenylprop-2-enyl)piperidin-4-yl]propanoic acid
CID 76937513
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
N-cyclopropyl-N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]methanesulfonamide
CID 113136310

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 110300510) is 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is O=C(CCC1CCS(=O)(=O)C1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is UHKKPUWTVNTUOB-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-20(9-8-19-10-16-26(24,25)17-19)22-14-12-21(13-15-22)11-4-7-18-5-2-1-3-6-18/h1-7,19H,8-17H2/b7-4+.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 376.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110300510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).