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

C25H39N7O2S — CID 70881063

IUPACethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CCN(CC)CC)CC2)cn1
InChIInChI=1S/C25H39N7O2S/c1-4-29(5-2)12-13-30-14-16-31(17-15-30)21-19-26-20(18-27-21)22-23(24(33)34-6-3)35-25(28-22)32-10-8-7-9-11-32/h18-19H,4-17H2,1-3H3
InChIKeyWEWDTIBUGBEOGF-UHFFFAOYSA-N
MW501.70 g/mol
LogP3.23
Rot. Bonds10

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

ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (PubChem CID 70881063) has the molecular formula C25H39N7O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
PubChem CID70881063
Molecular FormulaC25H39N7O2S
Molecular Weight501.70 g/mol
Exact Mass501.29
IUPAC Nameethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CCN(CC)CC)CC2)cn1
InChIInChI=1S/C25H39N7O2S/c1-4-29(5-2)12-13-30-14-16-31(17-15-30)21-19-26-20(18-27-21)22-23(24(33)34-6-3)35-25(28-22)32-10-8-7-9-11-32/h18-19H,4-17H2,1-3H3
InChIKeyWEWDTIBUGBEOGF-UHFFFAOYSA-N
XLogP3.23
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate (CID 70881063) is ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCCCC2)nc1-c1cnc(N2CCN(CCN(CC)CC)CC2)cn1.
What is the InChIKey of ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
The InChIKey is WEWDTIBUGBEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O2S/c1-4-29(5-2)12-13-30-14-16-31(17-15-30)21-19-26-20(18-27-21)22-23(24(33)34-6-3)35-25(28-22)32-10-8-7-9-11-32/h18-19H,4-17H2,1-3H3.
What are the key properties of ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate?
ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate has a molecular weight of 501.70 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-[2-(diethylamino)ethyl]piperazin-1-yl]pyrazin-2-yl]-2-piperidin-1-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70881063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).