2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide

C18H24ClN3O4S — CID 108526977

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24ClN3O4S/c1-2-22(16-6-11-27(25,26)13-16)18(24)17(23)21-9-7-20(8-10-21)15-5-3-4-14(19)12-15/h3-5,12,16H,2,6-11,13H2,1H3
InChIKeyCYOVXRDXPSLANL-UHFFFAOYSA-N
MW413.93 g/mol
LogP1.02
Rot. Bonds3

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide (PubChem CID 108526977) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
PubChem CID108526977
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H24ClN3O4S/c1-2-22(16-6-11-27(25,26)13-16)18(24)17(23)21-9-7-20(8-10-21)15-5-3-4-14(19)12-15/h3-5,12,16H,2,6-11,13H2,1H3
InChIKeyCYOVXRDXPSLANL-UHFFFAOYSA-N
XLogP1.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide 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

4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108526939
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108507032
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
CID 108526478

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide (CID 108526977) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide is CCN(C(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
The InChIKey is CYOVXRDXPSLANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-2-22(16-6-11-27(25,26)13-16)18(24)17(23)21-9-7-20(8-10-21)15-5-3-4-14(19)12-15/h3-5,12,16H,2,6-11,13H2,1H3.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide has a molecular weight of 413.93 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide is sourced from PubChem (CID 108526977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).