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

C14H25N3O4S — CID 108526939

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
SMILESCCN1CCN(C(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H25N3O4S/c1-3-15-6-8-16(9-7-15)13(18)14(19)17(4-2)12-5-10-22(20,21)11-12/h12H,3-11H2,1-2H3
InChIKeyIXXSRGTXBDXBHY-UHFFFAOYSA-N
MW331.44 g/mol
LogP-0.81
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 108526939) has the molecular formula C14H25N3O4S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
PubChem CID108526939
Molecular FormulaC14H25N3O4S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
SMILESCCN1CCN(C(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H25N3O4S/c1-3-15-6-8-16(9-7-15)13(18)14(19)17(4-2)12-5-10-22(20,21)11-12/h12H,3-11H2,1-2H3
InChIKeyIXXSRGTXBDXBHY-UHFFFAOYSA-N
XLogP-0.81
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113164965
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108507032
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 108517869
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
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-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpiperidin-4-yl)acetamide
CID 110754658
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide (CID 108526939) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide is CCN1CCN(C(=O)C(=O)N(CC)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is IXXSRGTXBDXBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4S/c1-3-15-6-8-16(9-7-15)13(18)14(19)17(4-2)12-5-10-22(20,21)11-12/h12H,3-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 331.44 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 108526939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).