ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate

C21H30N6O2S — CID 70881070

IUPACethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CC)CC2)cn1
InChIInChI=1S/C21H30N6O2S/c1-3-25-10-12-26(13-11-25)17-15-22-16(14-23-17)18-19(20(28)29-4-2)30-21(24-18)27-8-6-5-7-9-27/h14-15H,3-13H2,1-2H3
InChIKeyCBDZHRDBPMSTLJ-UHFFFAOYSA-N
MW430.58 g/mol
LogP2.91
Rot. Bonds6

About ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate

ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (PubChem CID 70881070) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
PubChem CID70881070
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Nameethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CC)CC2)cn1
InChIInChI=1S/C21H30N6O2S/c1-3-25-10-12-26(13-11-25)17-15-22-16(14-23-17)18-19(20(28)29-4-2)30-21(24-18)27-8-6-5-7-9-27/h14-15H,3-13H2,1-2H3
InChIKeyCBDZHRDBPMSTLJ-UHFFFAOYSA-N
XLogP2.91
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (CID 70881070) is ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CC)CC2)cn1.
What is the InChIKey of ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The InChIKey is CBDZHRDBPMSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-3-25-10-12-26(13-11-25)17-15-22-16(14-23-17)18-19(20(28)29-4-2)30-21(24-18)27-8-6-5-7-9-27/h14-15H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate has a molecular weight of 430.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).