ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

C20H23N5O2S — CID 118911062

IUPACethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)s1
InChIInChI=1S/C20H23N5O2S/c1-3-27-19(26)18-13-23-20(28-18)25-10-8-24(9-11-25)14(2)15-4-5-16-17(12-15)22-7-6-21-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyZAQIREZFGFYQDY-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 118911062) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID118911062
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Nameethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)s1
InChIInChI=1S/C20H23N5O2S/c1-3-27-19(26)18-13-23-20(28-18)25-10-8-24(9-11-25)14(2)15-4-5-16-17(12-15)22-7-6-21-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyZAQIREZFGFYQDY-UHFFFAOYSA-N
XLogP3.15
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 118911062) is ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(C)c3ccc4nccnc4c3)CC2)s1.
What is the InChIKey of ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZAQIREZFGFYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-27-19(26)18-13-23-20(28-18)25-10-8-24(9-11-25)14(2)15-4-5-16-17(12-15)22-7-6-21-16/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118911062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).