ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C22H28N4O4S — CID 27280328

About ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 27280328) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• PubChem CID: 27280328
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN([C@@H](c2cccc(OC)c2)c2sc3nc(CC)nn3c2O)C1
• InChI: InChI=1S/C22H28N4O4S/c1-4-17-23-22-26(24-17)20(27)19(31-22)18(14-8-6-10-16(12-14)29-3)25-11-7-9-15(13-25)21(28)30-5-2/h6,8,10,12,15,18,27H,4-5,7,9,11,13H2,1-3H3/t15-,18+/m1/s1
• InChIKey: CRAKOLVKNRAHQG-QAPCUYQASA-N
• XLogP: 3.43
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 27280328) is ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H](c2cccc(OC)c2)c2sc3nc(CC)nn3c2O)C1.

What is the InChIKey of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The InChIKey is CRAKOLVKNRAHQG-QAPCUYQASA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-4-17-23-22-26(24-17)20(27)19(31-22)18(14-8-6-10-16(12-14)29-3)25-11-7-9-15(13-25)21(28)30-5-2/h6,8,10,12,15,18,27H,4-5,7,9,11,13H2,1-3H3/t15-,18+/m1/s1.

What are the key properties of ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 27280328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).