ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate

C21H22N2O2S — CID 155528237

IUPACethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc2cnccc12
InChIInChI=1S/C21H22N2O2S/c1-2-25-21(24)18-19(26-20(23-18)14-7-4-3-5-8-14)17-10-6-9-15-13-22-12-11-16(15)17/h6,9-14H,2-5,7-8H2,1H3
InChIKeyRNEOJUURVSBHGR-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.58
Rot. Bonds4

About ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate

ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate (PubChem CID 155528237) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate
PubChem CID155528237
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Nameethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc2cnccc12
InChIInChI=1S/C21H22N2O2S/c1-2-25-21(24)18-19(26-20(23-18)14-7-4-3-5-8-14)17-10-6-9-15-13-22-12-11-16(15)17/h6,9-14H,2-5,7-8H2,1H3
InChIKeyRNEOJUURVSBHGR-UHFFFAOYSA-N
XLogP5.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate (CID 155528237) is ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc2cnccc12.
What is the InChIKey of ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate?
The InChIKey is RNEOJUURVSBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-2-25-21(24)18-19(26-20(23-18)14-7-4-3-5-8-14)17-10-6-9-15-13-22-12-11-16(15)17/h6,9-14H,2-5,7-8H2,1H3.
What are the key properties of ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate?
ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate has a molecular weight of 366.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-5-isoquinolin-5-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155528237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).