[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C16H20N6O3S — CID 27196341

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H20N6O3S/c1-11-13(14(17-2)26-20-11)15(24)25-10-12(23)21-6-8-22(9-7-21)16-18-4-3-5-19-16/h3-5,17H,6-10H2,1-2H3
InChIKeyGWCMHDRTGBAKSJ-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.79
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 27196341) has the molecular formula C16H20N6O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID27196341
Molecular FormulaC16H20N6O3S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H20N6O3S/c1-11-13(14(17-2)26-20-11)15(24)25-10-12(23)21-6-8-22(9-7-21)16-18-4-3-5-19-16/h3-5,17H,6-10H2,1-2H3
InChIKeyGWCMHDRTGBAKSJ-UHFFFAOYSA-N
XLogP0.79
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 27196341) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is GWCMHDRTGBAKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3S/c1-11-13(14(17-2)26-20-11)15(24)25-10-12(23)21-6-8-22(9-7-21)16-18-4-3-5-19-16/h3-5,17H,6-10H2,1-2H3.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 27196341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).