ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate

C12H19N3O2S — CID 116527186

IUPACethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN2CCNCC2)sc1C
InChIInChI=1S/C12H19N3O2S/c1-3-17-12(16)11-9(2)18-10(14-11)8-15-6-4-13-5-7-15/h13H,3-8H2,1-2H3
InChIKeyXGVGHSCLBCSWGN-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.03
Rot. Bonds4

About ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate (PubChem CID 116527186) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate
PubChem CID116527186
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(CN2CCNCC2)sc1C
InChIInChI=1S/C12H19N3O2S/c1-3-17-12(16)11-9(2)18-10(14-11)8-15-6-4-13-5-7-15/h13H,3-8H2,1-2H3
InChIKeyXGVGHSCLBCSWGN-UHFFFAOYSA-N
XLogP1.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate (CID 116527186) is ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(CN2CCNCC2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is XGVGHSCLBCSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-17-12(16)11-9(2)18-10(14-11)8-15-6-4-13-5-7-15/h13H,3-8H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116527186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).