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

C21H26N4O3S — CID 7475596

IUPACethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](c2ccccc2C)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C21H26N4O3S/c1-4-28-20(27)15-9-11-24(12-10-15)17(16-8-6-5-7-13(16)2)18-19(26)25-21(29-18)22-14(3)23-25/h5-8,15,17,26H,4,9-12H2,1-3H3/t17-/m1/s1
InChIKeyRGQBMKAZWPLYNJ-QGZVFWFLSA-N
MW414.53 g/mol
LogP3.48
Rot. Bonds5

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

ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 7475596) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID7475596
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nameethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H](c2ccccc2C)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C21H26N4O3S/c1-4-28-20(27)15-9-11-24(12-10-15)17(16-8-6-5-7-13(16)2)18-19(26)25-21(29-18)22-14(3)23-25/h5-8,15,17,26H,4,9-12H2,1-3H3/t17-/m1/s1
InChIKeyRGQBMKAZWPLYNJ-QGZVFWFLSA-N
XLogP3.48
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperidine-4-carboxylate
CID 5201982
ethyl 1-[(4-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 4114098
methyl 1-[(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 16807683
ethyl (3S)-1-[(S)-(2-chlorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 41105837
5-[(4-ethylpiperazin-1-yl)-(2-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 44976635
ethyl (3R)-1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
CID 98378200
1-[(R)-(2-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxamide
CID 7199345
ethyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-thiophen-2-ylmethyl]piperidine-4-carboxylate
CID 18576052
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-[(2-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 44892645
5-[(S)-(4-ethylpiperazin-1-yl)-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7475726
5-[(R)-(2-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199025

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate (CID 7475596) is ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H](c2ccccc2C)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is RGQBMKAZWPLYNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-28-20(27)15-9-11-24(12-10-15)17(16-8-6-5-7-13(16)2)18-19(26)25-21(29-18)22-14(3)23-25/h5-8,15,17,26H,4,9-12H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(R)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(2-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 7475596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).