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

C24H26N4O3S — CID 42545595

IUPAC5-[(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
SMILESCCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C24H26N4O3S/c1-4-20-25-24-28(26-20)23(29)22(32-24)21(16-9-10-18(30-2)19(13-16)31-3)27-12-11-15-7-5-6-8-17(15)14-27/h5-10,13,21,29H,4,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyMLDIMGVQSPYLJR-NRFANRHFSA-N
MW450.56 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 42545595) 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-(3,4-dimethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(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
PubChem CID42545595
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name5-[(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
SMILESCCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C24H26N4O3S/c1-4-20-25-24-28(26-20)23(29)22(32-24)21(16-9-10-18(30-2)19(13-16)31-3)27-12-11-15-7-5-6-8-17(15)14-27/h5-10,13,21,29H,4,11-12,14H2,1-3H3/t21-/m0/s1
InChIKeyMLDIMGVQSPYLJR-NRFANRHFSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[3,4-dihydro-1H-isoquinolin-2-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576335
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
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-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
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-dichlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576170
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
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
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is MLDIMGVQSPYLJR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-4-20-25-24-28(26-20)23(29)22(32-24)21(16-9-10-18(30-2)19(13-16)31-3)27-12-11-15-7-5-6-8-17(15)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-(3,4-dimethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
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 has a molecular weight of 450.56 g/mol, XLogP of 4.22, 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-(3,4-dimethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 42545595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).