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

C20H26N4O2S — CID 7199000

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

5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7199000) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7199000
• Molecular Formula: C20H26N4O2S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.18
• IUPAC Name: 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC[C@H](C)C2)cc1
• InChI: InChI=1S/C20H26N4O2S/c1-4-26-16-9-7-15(8-10-16)17(23-11-5-6-13(2)12-23)18-19(25)24-20(27-18)21-14(3)22-24/h7-10,13,17,25H,4-6,11-12H2,1-3H3/t13-,17+/m0/s1
• InChIKey: NPJXTFGFFGMBLT-SUMWQHHRSA-N
• XLogP: 4.02
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 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) is 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC[C@H](C)C2)cc1.

What is the InChIKey of 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is NPJXTFGFFGMBLT-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-26-16-9-7-15(8-10-16)17(23-11-5-6-13(2)12-23)18-19(25)24-20(27-18)21-14(3)22-24/h7-10,13,17,25H,4-6,11-12H2,1-3H3/t13-,17+/m0/s1.

What are the key properties of 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]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 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7199000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).