ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

C23H22N4O5S2 — CID 22322122

About ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 22322122) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
• PubChem CID: 22322122
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2snc(C)c2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H22N4O5S2/c1-4-32-23(28)19-13-25-22-20(15(2)26-33-22)21(19)27(14-16-6-5-11-24-12-16)34(29,30)18-9-7-17(31-3)8-10-18/h5-13H,4,14H2,1-3H3
• InChIKey: JZAMKQAYQHXNCO-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 111.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate (CID 22322122) is ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2snc(C)c2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

The InChIKey is JZAMKQAYQHXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-4-32-23(28)19-13-25-22-20(15(2)26-33-22)21(19)27(14-16-6-5-11-24-12-16)34(29,30)18-9-7-17(31-3)8-10-18/h5-13H,4,14H2,1-3H3.

What are the key properties of ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate?

ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).