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

C21H28N4O2S — CID 7199109

IUPAC5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/t13-,14-,18+/m0/s1
InChIKeyAFKUFBSBDGUBHE-SUNYJGFJSA-N
MW400.55 g/mol
LogP4.27
Rot. Bonds5

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

5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7199109) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7199109
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/t13-,14-,18+/m0/s1
InChIKeyAFKUFBSBDGUBHE-SUNYJGFJSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,5-dimethylpiperidin-1-yl)-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3629864
5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199000
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104806
5-[(S)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880499
5-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105128
5-[(R)-(4-ethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199382
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
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7199105
5-[(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807745
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
5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483161
5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482981

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7199109) is 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is AFKUFBSBDGUBHE-SUNYJGFJSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-27-17-8-6-16(7-9-17)18(24-11-13(2)10-14(3)12-24)19-20(26)25-21(28-19)22-15(4)23-25/h6-9,13-14,18,26H,5,10-12H2,1-4H3/t13-,14-,18+/m0/s1.
What are the key properties of 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 400.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7199109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).