5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H28N4O2S — CID 27280422

IUPAC5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(OC)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4O2S/c1-5-17-22-21-25(23-17)20(26)19(28-21)18(15-7-6-8-16(10-15)27-4)24-11-13(2)9-14(3)12-24/h6-8,10,13-14,18,26H,5,9,11-12H2,1-4H3/t13-,14-,18+/m1/s1
InChIKeyBSWFQJZLRPXYEV-LBTNJELSSA-N
MW400.55 g/mol
LogP4.13
Rot. Bonds5

About 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 27280422) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID27280422
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@H](c3cccc(OC)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C21H28N4O2S/c1-5-17-22-21-25(23-17)20(26)19(28-21)18(15-7-6-8-16(10-15)27-4)24-11-13(2)9-14(3)12-24/h6-8,10,13-14,18,26H,5,9,11-12H2,1-4H3/t13-,14-,18+/m1/s1
InChIKeyBSWFQJZLRPXYEV-LBTNJELSSA-N
XLogP4.13
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(S)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280508
2-ethyl-5-[(3-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810540
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)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293962
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105292
2-ethyl-5-[(R)-[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294373
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280414
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
2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677259
ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 27280328
2-ethyl-5-[(R)-(3-methoxyphenyl)-(4-methylpiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293762
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-nitrophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293956

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 27280422) is 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(OC)c3)N3C[C@H](C)C[C@@H](C)C3)c(O)n2n1.
What is the InChIKey of 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is BSWFQJZLRPXYEV-LBTNJELSSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-17-22-21-25(23-17)20(26)19(28-21)18(15-7-6-8-16(10-15)27-4)24-11-13(2)9-14(3)12-24/h6-8,10,13-14,18,26H,5,9,11-12H2,1-4H3/t13-,14-,18+/m1/s1.
What are the key properties of 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 400.55 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(3-methoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 27280422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).