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

C22H30N4O4S — CID 3636449

IUPAC5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4S/c1-12-7-13(2)11-25(10-12)18(20-21(27)26-22(31-20)23-14(3)24-26)15-8-16(28-4)19(30-6)17(9-15)29-5/h8-9,12-13,18,27H,7,10-11H2,1-6H3
InChIKeyIAPCCGCKECZCOG-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.90
Rot. Bonds6

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

5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3636449) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3636449
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCOc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIInChI=1S/C22H30N4O4S/c1-12-7-13(2)11-25(10-12)18(20-21(27)26-22(31-20)23-14(3)24-26)15-8-16(28-4)19(30-6)17(9-15)29-5/h8-9,12-13,18,27H,7,10-11H2,1-6H3
InChIKeyIAPCCGCKECZCOG-UHFFFAOYSA-N
XLogP3.90
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3636449) is 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC.
What is the InChIKey of 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is IAPCCGCKECZCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-12-7-13(2)11-25(10-12)18(20-21(27)26-22(31-20)23-14(3)24-26)15-8-16(28-4)19(30-6)17(9-15)29-5/h8-9,12-13,18,27H,7,10-11H2,1-6H3.
What are the key properties of 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 446.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3636449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).