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

C23H30N4O4S — CID 51474140

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

ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 51474140) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
• PubChem CID: 51474140
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1
• InChI: InChI=1S/C23H30N4O4S/c1-4-18-24-23-27(25-18)21(28)20(32-23)19(15-9-11-17(12-10-15)30-5-2)26-13-7-8-16(14-26)22(29)31-6-3/h9-12,16,19,28H,4-8,13-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: XNQYVTZEMHAZQJ-QFBILLFUSA-N
• XLogP: 3.82
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate (CID 51474140) is ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H](c2ccc(OCC)cc2)c2sc3nc(CC)nn3c2O)C1.

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

The InChIKey is XNQYVTZEMHAZQJ-QFBILLFUSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-4-18-24-23-27(25-18)21(28)20(32-23)19(15-9-11-17(12-10-15)30-5-2)26-13-7-8-16(14-26)22(29)31-6-3/h9-12,16,19,28H,4-8,13-14H2,1-3H3/t16-,19+/m0/s1.

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

ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[(R)-(4-ethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 51474140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).