2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide

C21H30N2O5S — CID 108507035

IUPAC2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCN(C(=O)C(=O)N1CCC(Cc2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-28-13-12-23(19-9-14-29(26,27)16-19)21(25)20(24)22-10-7-18(8-11-22)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3
InChIKeyFTOFLGLZAUYXTG-UHFFFAOYSA-N
MW422.55 g/mol
LogP1.13
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide

2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide (PubChem CID 108507035) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
PubChem CID108507035
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
SMILESCOCCN(C(=O)C(=O)N1CCC(Cc2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N2O5S/c1-28-13-12-23(19-9-14-29(26,27)16-19)21(25)20(24)22-10-7-18(8-11-22)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3
InChIKeyFTOFLGLZAUYXTG-UHFFFAOYSA-N
XLogP1.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-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

2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108507032
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527336
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
N-(1,1-dioxothiolan-3-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-N-(2-methoxyethyl)acetamide
CID 60502161
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108527228
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108523496
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
2-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-oxoacetamide
CID 108503636

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide (CID 108507035) is 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide is COCCN(C(=O)C(=O)N1CCC(Cc2ccccc2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
The InChIKey is FTOFLGLZAUYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-28-13-12-23(19-9-14-29(26,27)16-19)21(25)20(24)22-10-7-18(8-11-22)15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide?
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide has a molecular weight of 422.55 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide is sourced from PubChem (CID 108507035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).