5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H24N4O4S — CID 5068602

IUPAC5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-11-20-19-23(21-11)18(25)17(28-19)16(22-8-6-13(24)7-9-22)12-4-5-14(26-2)15(10-12)27-3/h4-5,10,13,16,24-25H,6-9H2,1-3H3
InChIKeyNCTQIXGQTVJHEG-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.37
Rot. Bonds5

About 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 5068602) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID5068602
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC
InChIInChI=1S/C19H24N4O4S/c1-11-20-19-23(21-11)18(25)17(28-19)16(22-8-6-13(24)7-9-22)12-4-5-14(26-2)15(10-12)27-3/h4-5,10,13,16,24-25H,6-9H2,1-3H3
InChIKeyNCTQIXGQTVJHEG-UHFFFAOYSA-N
XLogP2.37
TPSA92.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 5068602) is 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC(O)CC2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is NCTQIXGQTVJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-11-20-19-23(21-11)18(25)17(28-19)16(22-8-6-13(24)7-9-22)12-4-5-14(26-2)15(10-12)27-3/h4-5,10,13,16,24-25H,6-9H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 404.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 5068602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).