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

C22H23N5O4S — CID 16810228

IUPACethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H23N5O4S/c1-2-30-22(29)26-12-10-25(11-13-26)17(15-7-4-3-5-8-15)18-20(28)27-21(32-18)23-19(24-27)16-9-6-14-31-16/h3-9,14,17,28H,2,10-13H2,1H3
InChIKeyLOJJSEWXCFAWTA-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.62
Rot. Bonds5

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

ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate (PubChem CID 16810228) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
PubChem CID16810228
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Nameethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H23N5O4S/c1-2-30-22(29)26-12-10-25(11-13-26)17(15-7-4-3-5-8-15)18-20(28)27-21(32-18)23-19(24-27)16-9-6-14-31-16/h3-9,14,17,28H,2,10-13H2,1H3
InChIKeyLOJJSEWXCFAWTA-UHFFFAOYSA-N
XLogP3.62
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]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]-(4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 18574962
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
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
furan-2-yl-[4-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone
CID 30674230
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
ethyl 1-[(S)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 92784189
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)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phenylmethyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98381931
furan-2-yl-[4-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 30675153
ethyl 4-[(S)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 30880522
2-(furan-2-yl)-5-[(R)-(3-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30631490
methyl 1-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 18574973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1.
What is the InChIKey of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is LOJJSEWXCFAWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-30-22(29)26-12-10-25(11-13-26)17(15-7-4-3-5-8-15)18-20(28)27-21(32-18)23-19(24-27)16-9-6-14-31-16/h3-9,14,17,28H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 16810228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).