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

C17H31N3O4S — CID 55591562

IUPAC2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(C(=O)C(C)(C)C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H31N3O4S/c1-5-20(14-6-11-25(23,24)13-14)15(21)12-18-7-9-19(10-8-18)16(22)17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyJJZLCCICMXXNCR-UHFFFAOYSA-N
MW373.52 g/mol
LogP0.21
Rot. Bonds4

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

2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 55591562) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID55591562
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1CCN(C(=O)C(C)(C)C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H31N3O4S/c1-5-20(14-6-11-25(23,24)13-14)15(21)12-18-7-9-19(10-8-18)16(22)17(2,3)4/h14H,5-13H2,1-4H3
InChIKeyJJZLCCICMXXNCR-UHFFFAOYSA-N
XLogP0.21
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide with MolForge

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Related Compounds

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
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108526939
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 60505525
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55382251
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110853781
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
tert-butyl 4-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55482342
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98765175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 55591562) is 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN1CCN(C(=O)C(C)(C)C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is JJZLCCICMXXNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-5-20(14-6-11-25(23,24)13-14)15(21)12-18-7-9-19(10-8-18)16(22)17(2,3)4/h14H,5-13H2,1-4H3.
What are the key properties of 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 373.52 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 55591562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).