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

C20H26N4O2S — CID 7105292

IUPAC5-[(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
SMILESCOc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C20H26N4O2S/c1-12-8-13(2)11-23(10-12)17(15-6-5-7-16(9-15)26-4)18-19(25)24-20(27-18)21-14(3)22-24/h5-7,9,12-13,17,25H,8,10-11H2,1-4H3/t12-,13-,17-/m0/s1
InChIKeyXEFGXOBSBXOELZ-DCGLDWPTSA-N
MW386.52 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 7105292) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7105292
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name5-[(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
SMILESCOc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C20H26N4O2S/c1-12-8-13(2)11-23(10-12)17(15-6-5-7-16(9-15)26-4)18-19(25)24-20(27-18)21-14(3)22-24/h5-7,9,12-13,17,25H,8,10-11H2,1-4H3/t12-,13-,17-/m0/s1
InChIKeyXEFGXOBSBXOELZ-DCGLDWPTSA-N
XLogP3.88
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.88
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-[(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
5-[(S)-(3-chlorophenyl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880921
5-[(R)-(3-methoxyphenyl)-piperidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105262
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-[(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
5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881024
5-[(S)-(4-bromophenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880322
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
ethyl 4-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 3239730
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of 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?
The InChIKey is XEFGXOBSBXOELZ-DCGLDWPTSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-12-8-13(2)11-23(10-12)17(15-6-5-7-16(9-15)26-4)18-19(25)24-20(27-18)21-14(3)22-24/h5-7,9,12-13,17,25H,8,10-11H2,1-4H3/t12-,13-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.52 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).