2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C19H28ClN3O3S — CID 55382251

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-2-23(18-6-11-27(25,26)15-18)19(24)14-22-9-7-21(8-10-22)13-16-4-3-5-17(20)12-16/h3-5,12,18H,2,6-11,13-15H2,1H3
InChIKeyOOFSLUMFFDYKAJ-UHFFFAOYSA-N
MW413.97 g/mol
LogP1.49
Rot. Bonds6

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

2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 55382251) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID55382251
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClN3O3S/c1-2-23(18-6-11-27(25,26)15-18)19(24)14-22-9-7-21(8-10-22)13-16-4-3-5-17(20)12-16/h3-5,12,18H,2,6-11,13-15H2,1H3
InChIKeyOOFSLUMFFDYKAJ-UHFFFAOYSA-N
XLogP1.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4900793
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 55382251) is 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is OOFSLUMFFDYKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-2-23(18-6-11-27(25,26)15-18)19(24)14-22-9-7-21(8-10-22)13-16-4-3-5-17(20)12-16/h3-5,12,18H,2,6-11,13-15H2,1H3.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 413.97 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 55382251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).