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

C21H26N4O3S — CID 18576063

IUPACmethyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCc1nc2sc(C(c3ccc(C)cc3)N3CCC(C(=O)OC)CC3)c(O)n2n1
InChIInChI=1S/C21H26N4O3S/c1-4-16-22-21-25(23-16)19(26)18(29-21)17(14-7-5-13(2)6-8-14)24-11-9-15(10-12-24)20(27)28-3/h5-8,15,17,26H,4,9-12H2,1-3H3
InChIKeyWLCZUHHYLKPPGS-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.34
Rot. Bonds5

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

methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 18576063) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID18576063
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Namemethyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCc1nc2sc(C(c3ccc(C)cc3)N3CCC(C(=O)OC)CC3)c(O)n2n1
InChIInChI=1S/C21H26N4O3S/c1-4-16-22-21-25(23-16)19(26)18(29-21)17(14-7-5-13(2)6-8-14)24-11-9-15(10-12-24)20(27)28-3/h5-8,15,17,26H,4,9-12H2,1-3H3
InChIKeyWLCZUHHYLKPPGS-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 18576064
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-ethylphenyl)methyl]piperidine-4-carboxylate
CID 30676271
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 18576060
methyl 1-[(S)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676321
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
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
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
methyl 1-[(R)-(3-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676206
methyl 1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 7293828
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 18576066
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
2-ethyl-5-[(S)-(4-hydroxypiperidin-1-yl)-(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294569

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate (CID 18576063) is methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate is CCc1nc2sc(C(c3ccc(C)cc3)N3CCC(C(=O)OC)CC3)c(O)n2n1.
What is the InChIKey of methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is WLCZUHHYLKPPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-16-22-21-25(23-16)19(26)18(29-21)17(14-7-5-13(2)6-8-14)24-11-9-15(10-12-24)20(27)28-3/h5-8,15,17,26H,4,9-12H2,1-3H3.
What are the key properties of methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 18576063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).