5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C20H24N4O4S — CID 3238174

About 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3238174) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 3238174
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1
• InChI: InChI=1S/C20H24N4O4S/c1-13-21-19-24(22-13)18(25)17(29-19)16(14-3-5-15(26-2)6-4-14)23-9-7-20(8-10-23)27-11-12-28-20/h3-6,16,25H,7-12H2,1-2H3
• InChIKey: JIYCKLDLJJHVFE-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 81.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3238174) is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCC3(CC2)OCCO3)cc1.

What is the InChIKey of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is JIYCKLDLJJHVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-21-19-24(22-13)18(25)17(29-19)16(14-3-5-15(26-2)6-4-14)23-9-7-20(8-10-23)27-11-12-28-20/h3-6,16,25H,7-12H2,1-2H3.

What are the key properties of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 416.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3238174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).