[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

C20H20N4O6S — CID 16617487

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20N4O6S/c25-18(23-11-9-22(10-12-23)17-7-3-4-8-21-17)14-30-19(26)13-24-20(27)15-5-1-2-6-16(15)31(24,28)29/h1-8H,9-14H2
InChIKeyIIOCHWLJKYBOPF-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.12
Rot. Bonds5

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 16617487) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
PubChem CID16617487
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20N4O6S/c25-18(23-11-9-22(10-12-23)17-7-3-4-8-21-17)14-30-19(26)13-24-20(27)15-5-1-2-6-16(15)31(24,28)29/h1-8H,9-14H2
InChIKeyIIOCHWLJKYBOPF-UHFFFAOYSA-N
XLogP0.12
TPSA117.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-phenylfuran-2-carboxylate
CID 38212425
[1-(difluoromethyl)imidazol-2-yl]methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 16617489
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
4-methyl-1,1-dioxo-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-one
CID 46338115
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 43065293
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate (CID 16617487) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is IIOCHWLJKYBOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c25-18(23-11-9-22(10-12-23)17-7-3-4-8-21-17)14-30-19(26)13-24-20(27)15-5-1-2-6-16(15)31(24,28)29/h1-8H,9-14H2.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 444.47 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 16617487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).