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

C20H28N2O4S — CID 108507032

IUPAC2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCC(Cc2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O4S/c1-2-22(18-10-13-27(25,26)15-18)20(24)19(23)21-11-8-17(9-12-21)14-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3
InChIKeyDUJZZNCSMRRKDO-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.50
Rot. Bonds4

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

2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide (PubChem CID 108507032) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
PubChem CID108507032
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(C(=O)C(=O)N1CCC(Cc2ccccc2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H28N2O4S/c1-2-22(18-10-13-27(25,26)15-18)20(24)19(23)21-11-8-17(9-12-21)14-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3
InChIKeyDUJZZNCSMRRKDO-UHFFFAOYSA-N
XLogP1.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108507035
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108526939
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
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
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108527228
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide (CID 108507032) is 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide is CCN(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-ethyl-2-oxoacetamide?
The InChIKey is DUJZZNCSMRRKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-2-22(18-10-13-27(25,26)15-18)20(24)19(23)21-11-8-17(9-12-21)14-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide?
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide has a molecular weight of 392.52 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide is sourced from PubChem (CID 108507032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).