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

C21H26N4O6S — CID 2144909

IUPACmethyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C21H26N4O6S/c1-28-14-9-13(10-15(29-2)17(14)30-3)16(18-19(26)25-21(32-18)22-11-23-25)24-7-5-12(6-8-24)20(27)31-4/h9-12,16,26H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyIFLVUSXBINXJKJ-MRXNPFEDSA-N
MW462.53 g/mol
LogP2.50
Rot. Bonds7

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

methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate (PubChem CID 2144909) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
PubChem CID2144909
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Namemethyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1
InChIInChI=1S/C21H26N4O6S/c1-28-14-9-13(10-15(29-2)17(14)30-3)16(18-19(26)25-21(32-18)22-11-23-25)24-7-5-12(6-8-24)20(27)31-4/h9-12,16,26H,5-8H2,1-4H3/t16-/m1/s1
InChIKeyIFLVUSXBINXJKJ-MRXNPFEDSA-N
XLogP2.50
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 6359466
methyl 1-[(R)-(3-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 2149132
5-[(S)-(4-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144931
furan-2-yl-[4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 16807486
5-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144941
5-[(3,5-dimethoxyphenyl)-piperidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91822053
5-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807458
methyl 1-[(S)-(3,4-dimethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676351
5-[(R)-(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369900
5-[(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382151
5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382139
5-[(R)-(3,4-dimethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98377517

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate (CID 2144909) is methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN([C@H](c2cc(OC)c(OC)c(OC)c2)c2sc3ncnn3c2O)CC1.
What is the InChIKey of methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is IFLVUSXBINXJKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-28-14-9-13(10-15(29-2)17(14)30-3)16(18-19(26)25-21(32-18)22-11-23-25)24-7-5-12(6-8-24)20(27)31-4/h9-12,16,26H,5-8H2,1-4H3/t16-/m1/s1.
What are the key properties of methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(R)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2144909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).