ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate

C22H22ClN5O4S — CID 30674274

IUPACethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H22ClN5O4S/c1-2-31-22(30)27-11-9-26(10-12-27)17(14-6-3-4-7-15(14)23)18-20(29)28-21(33-18)24-19(25-28)16-8-5-13-32-16/h3-8,13,17,29H,2,9-12H2,1H3/t17-/m1/s1
InChIKeyLSIVFYSXQXDPDJ-QGZVFWFLSA-N
MW487.97 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate

ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 30674274) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID30674274
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Nameethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H22ClN5O4S/c1-2-31-22(30)27-11-9-26(10-12-27)17(14-6-3-4-7-15(14)23)18-20(29)28-21(33-18)24-19(25-28)16-8-5-13-32-16/h3-8,13,17,29H,2,9-12H2,1H3/t17-/m1/s1
InChIKeyLSIVFYSXQXDPDJ-QGZVFWFLSA-N
XLogP4.27
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
CID 16810228
5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286542
5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30631372
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 18574962
5-[(R)-(2-chlorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30674276
1-[4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 16810233
[4-[(R)-(2-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42545499
5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 92762864
ethyl 4-[(S)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazine-1-carboxylate
CID 7199293
5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634170
5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30634095
5-[(R)-(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate (CID 30674274) is ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1.
What is the InChIKey of ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LSIVFYSXQXDPDJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-2-31-22(30)27-11-9-26(10-12-27)17(14-6-3-4-7-15(14)23)18-20(29)28-21(33-18)24-19(25-28)16-8-5-13-32-16/h3-8,13,17,29H,2,9-12H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 487.97 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(R)-(2-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 30674274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).