methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate

C22H21BrN4O4S — CID 16810284

IUPACmethyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H21BrN4O4S/c1-30-21(29)13-7-9-26(10-8-13)17(14-4-2-5-15(23)12-14)18-20(28)27-22(32-18)24-19(25-27)16-6-3-11-31-16/h2-6,11-13,17,28H,7-10H2,1H3
InChIKeyMYHGAKUFYKKTPR-UHFFFAOYSA-N
MW517.41 g/mol
LogP4.49
Rot. Bonds5

About methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate

methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 16810284) has the molecular formula C22H21BrN4O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
PubChem CID16810284
Molecular FormulaC22H21BrN4O4S
Molecular Weight517.41 g/mol
Exact Mass516.05
IUPAC Namemethyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1
InChIInChI=1S/C22H21BrN4O4S/c1-30-21(29)13-7-9-26(10-8-13)17(14-4-2-5-15(23)12-14)18-20(28)27-22(32-18)24-19(25-27)16-6-3-11-31-16/h2-6,11-13,17,28H,7-10H2,1H3
InChIKeyMYHGAKUFYKKTPR-UHFFFAOYSA-N
XLogP4.49
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(R)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]-(4-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 51640246
5-[(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810300
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
methyl 1-[(S)-(4-chlorophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate
CID 30674358
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
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
2-(furan-2-yl)-5-[(R)-(3-methoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7286674
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
2-(furan-2-yl)-5-[(S)-(3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675147
1-[furan-2-yl-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxamide
CID 16810375
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 30676311
2-(furan-2-yl)-5-[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16812795

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate (CID 16810284) is methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(c2cccc(Br)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1.
What is the InChIKey of methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is MYHGAKUFYKKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4S/c1-30-21(29)13-7-9-26(10-8-13)17(14-4-2-5-15(23)12-14)18-20(28)27-22(32-18)24-19(25-27)16-6-3-11-31-16/h2-6,11-13,17,28H,7-10H2,1H3.
What are the key properties of methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate?
methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 517.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-bromophenyl)-[2-(furan-2-yl)-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 16810284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).