ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

C16H20N4O2S — CID 71988660

IUPACethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccccn3)CC2)s1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)14-11-18-16(23-14)20-9-7-19(8-10-20)12-13-5-3-4-6-17-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyHVMMXTQWIHMYBM-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.04
Rot. Bonds5

About ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 71988660) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID71988660
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(Cc3ccccn3)CC2)s1
InChIInChI=1S/C16H20N4O2S/c1-2-22-15(21)14-11-18-16(23-14)20-9-7-19(8-10-20)12-13-5-3-4-6-17-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyHVMMXTQWIHMYBM-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 71988660) is ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(Cc3ccccn3)CC2)s1.
What is the InChIKey of ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is HVMMXTQWIHMYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-22-15(21)14-11-18-16(23-14)20-9-7-19(8-10-20)12-13-5-3-4-6-17-13/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71988660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).