2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C18H22N4OS — CID 98373051

IUPAC2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3ccccc3)N3CCC[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-12-7-6-10-21(11-12)15(14-8-4-3-5-9-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-5,8-9,12,15,23H,6-7,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyPHZLPHZRJXZEJO-IUODEOHRSA-N
MW342.47 g/mol
LogP3.63
Rot. Bonds3

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

2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 98373051) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID98373051
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@@H](c3ccccc3)N3CCC[C@@H](C)C3)c(O)n2n1
InChIInChI=1S/C18H22N4OS/c1-12-7-6-10-21(11-12)15(14-8-4-3-5-9-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-5,8-9,12,15,23H,6-7,10-11H2,1-2H3/t12-,15-/m1/s1
InChIKeyPHZLPHZRJXZEJO-IUODEOHRSA-N
XLogP3.63
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98373095
5-[(R)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105098
5-[(S)-(3-chlorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880889
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
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-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958
5-[(R)-[(3S)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 98369897
2-methyl-5-[(S)-[(3R)-3-methylpiperidin-1-yl]-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881061
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
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
2-ethyl-5-[(S)-(4-ethylphenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 27280274
2-methyl-5-[(R)-morpholin-4-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 98373051) is 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@@H](c3ccccc3)N3CCC[C@@H](C)C3)c(O)n2n1.
What is the InChIKey of 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is PHZLPHZRJXZEJO-IUODEOHRSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-7-6-10-21(11-12)15(14-8-4-3-5-9-14)16-17(23)22-18(24-16)19-13(2)20-22/h3-5,8-9,12,15,23H,6-7,10-11H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 342.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(R)-[(3R)-3-methylpiperidin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 98373051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).