2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide

C13H22N2O4S — CID 108524869

IUPAC2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
SMILESCC1CCCC(C)N1C(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-9-4-3-5-10(2)15(9)13(17)12(16)14-11-6-7-20(18,19)8-11/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyFXQGQGIYRSMDDT-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.08
Rot. Bonds1

About 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide

2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (PubChem CID 108524869) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
PubChem CID108524869
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
SMILESCC1CCCC(C)N1C(=O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S/c1-9-4-3-5-10(2)15(9)13(17)12(16)14-11-6-7-20(18,19)8-11/h9-11H,3-8H2,1-2H3,(H,14,16)
InChIKeyFXQGQGIYRSMDDT-UHFFFAOYSA-N
XLogP0.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958
N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 51170868

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The IUPAC name of 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide (CID 108524869) is 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The canonical SMILES for 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide is CC1CCCC(C)N1C(=O)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
The InChIKey is FXQGQGIYRSMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9-4-3-5-10(2)15(9)13(17)12(16)14-11-6-7-20(18,19)8-11/h9-11H,3-8H2,1-2H3,(H,14,16).
What are the key properties of 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide?
2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide has a molecular weight of 302.40 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide is sourced from PubChem (CID 108524869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).