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

C22H28N4O5S — CID 30676351

IUPACmethyl 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
SMILESCCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1
InChIInChI=1S/C22H28N4O5S/c1-5-17-23-22-26(24-17)20(27)19(32-22)18(14-6-7-15(29-2)16(12-14)30-3)25-10-8-13(9-11-25)21(28)31-4/h6-7,12-13,18,27H,5,8-11H2,1-4H3/t18-/m0/s1
InChIKeyVUZBEZISEMBOCB-SFHVURJKSA-N
MW460.56 g/mol
LogP3.05
Rot. Bonds7

About 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

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 (PubChem CID 30676351) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID30676351
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Namemethyl 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
SMILESCCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1
InChIInChI=1S/C22H28N4O5S/c1-5-17-23-22-26(24-17)20(27)19(32-22)18(14-6-7-15(29-2)16(12-14)30-3)25-10-8-13(9-11-25)21(28)31-4/h6-7,12-13,18,27H,5,8-11H2,1-4H3/t18-/m0/s1
InChIKeyVUZBEZISEMBOCB-SFHVURJKSA-N
XLogP3.05
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(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-methylphenyl)methyl]piperidine-4-carboxylate
CID 18576063
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-[(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-[(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-[(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
5-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677157
5-[(S)-(3,4-dimethoxyphenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280444
5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(3,4-dimethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 42545595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is VUZBEZISEMBOCB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-5-17-23-22-26(24-17)20(27)19(32-22)18(14-6-7-15(29-2)16(12-14)30-3)25-10-8-13(9-11-25)21(28)31-4/h6-7,12-13,18,27H,5,8-11H2,1-4H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 30676351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).