5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C24H26N4O3S — CID 30483860

IUPAC5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H26N4O3S/c1-4-31-19-10-9-17(13-20(19)30-3)21(22-23(29)28-24(32-22)25-15(2)26-28)27-12-11-16-7-5-6-8-18(16)14-27/h5-10,13,21,29H,4,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyHTAJXXOHVUXYLG-NRFANRHFSA-N
MW450.56 g/mol
LogP4.36
Rot. Bonds6

About 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30483860) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID30483860
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H26N4O3S/c1-4-31-19-10-9-17(13-20(19)30-3)21(22-23(29)28-24(32-22)25-15(2)26-28)27-12-11-16-7-5-6-8-18(16)14-27/h5-10,13,21,29H,4,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyHTAJXXOHVUXYLG-NRFANRHFSA-N
XLogP4.36
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(R)-(4-ethoxy-3-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7198986
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
5-[(4-ethoxy-3-methoxyphenyl)-morpholin-4-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807717
5-[(S)-(4-ethoxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483769
5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807810
5-[3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5086602
1-[(3-ethoxyphenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-4-one
CID 110381717
5-[(3,4-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576333
2-methyl-5-[(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3636452
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-[(S)-(4-ethoxy-3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199052
5-[(2-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 44892645

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30483860) is 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is HTAJXXOHVUXYLG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-4-31-19-10-9-17(13-20(19)30-3)21(22-23(29)28-24(32-22)25-15(2)26-28)27-12-11-16-7-5-6-8-18(16)14-27/h5-10,13,21,29H,4,11-12,14H2,1-3H3/t21-/m0/s1.
What are the key properties of 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 450.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30483860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).