5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C19H25N4O3S+ — CID 7104899

About 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7104899) has the molecular formula C19H25N4O3S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7104899
• Molecular Formula: C19H25N4O3S+
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.16
• IUPAC Name: 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCCCC2)cc1OC
• InChI: InChI=1S/C19H24N4O3S/c1-12-20-19-23(21-12)18(24)17(27-19)16(22-9-5-4-6-10-22)13-7-8-14(25-2)15(11-13)26-3/h7-8,11,16,24H,4-6,9-10H2,1-3H3/p+1/t16-/m0/s1
• InChIKey: YVRWJNRMLNHPEU-INIZCTEOSA-O
• XLogP: 1.98
• TPSA: 73.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7104899) is 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc([C@@H](c2sc3nc(C)nn3c2O)[NH+]2CCCCC2)cc1OC.

What is the InChIKey of 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is YVRWJNRMLNHPEU-INIZCTEOSA-O. The full InChI is InChI=1S/C19H24N4O3S/c1-12-20-19-23(21-12)18(24)17(27-19)16(22-9-5-4-6-10-22)13-7-8-14(25-2)15(11-13)26-3/h7-8,11,16,24H,4-6,9-10H2,1-3H3/p+1/t16-/m0/s1.

What are the key properties of 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 389.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ium-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7104899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).