N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C18H32N4O4S — CID 55409034

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCN(CC(=O)N2CCCC2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N4O4S/c1-2-22(16-5-12-27(25,26)15-16)18(24)14-20-10-8-19(9-11-20)13-17(23)21-6-3-4-7-21/h16H,2-15H2,1H3
InChIKeyGKOBBWGXJVPIIF-UHFFFAOYSA-N
MW400.55 g/mol
LogP-0.74
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 55409034) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID55409034
Molecular FormulaC18H32N4O4S
Molecular Weight400.55 g/mol
Exact Mass400.21
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCN(CC(=O)N2CCCC2)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H32N4O4S/c1-2-22(16-5-12-27(25,26)15-16)18(24)14-20-10-8-19(9-11-20)13-17(23)21-6-3-4-7-21/h16H,2-15H2,1H3
InChIKeyGKOBBWGXJVPIIF-UHFFFAOYSA-N
XLogP-0.74
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55995107
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145629
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 56829006
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98765175
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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 55409034) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is CCN(C(=O)CN1CCN(CC(=O)N2CCCC2)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is GKOBBWGXJVPIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-2-22(16-5-12-27(25,26)15-16)18(24)14-20-10-8-19(9-11-20)13-17(23)21-6-3-4-7-21/h16H,2-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 400.55 g/mol, XLogP of -0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).