2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C12H20N4O3S — CID 79085324

IUPAC2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCNCC1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-15(10-2-5-20(18,19)9-10)12(17)8-16-4-3-14-7-11(16)6-13/h10-11,14H,2-5,7-9H2,1H3
InChIKeyUHANOYYJAXQGAG-UHFFFAOYSA-N
MW300.38 g/mol
LogP-1.57
Rot. Bonds3

About 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 79085324) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID79085324
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCNCC1C#N)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20N4O3S/c1-15(10-2-5-20(18,19)9-10)12(17)8-16-4-3-14-7-11(16)6-13/h10-11,14H,2-5,7-9H2,1H3
InChIKeyUHANOYYJAXQGAG-UHFFFAOYSA-N
XLogP-1.57
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(2-cyanopiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 79085439
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 109001904
2-(2-cyanopiperazin-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 79085035
ethyl 2-(2-cyanopiperazin-1-yl)acetate
CID 79085208
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methyl(piperidin-3-yl)amino]acetamide
CID 63642515
N-(1,1-dioxothiolan-3-yl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 60690133
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 81490485
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 80506970
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607275
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689904

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 79085324) is 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CN1CCNCC1C#N)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is UHANOYYJAXQGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-15(10-2-5-20(18,19)9-10)12(17)8-16-4-3-14-7-11(16)6-13/h10-11,14H,2-5,7-9H2,1H3.
What are the key properties of 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 300.38 g/mol, XLogP of -1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 79085324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).