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

C19H22N4O3S — CID 4049117

About 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)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-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4049117) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)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-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 4049117
• Molecular Formula: C19H22N4O3S
• Molecular Weight: 386.48 g/mol
• Exact Mass: 386.14
• IUPAC Name: 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1ccc(C(c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)cc1
• InChI: InChI=1S/C19H22N4O3S/c1-13-2-4-14(5-3-13)15(16-17(24)23-18(27-16)20-12-21-23)22-8-6-19(7-9-22)25-10-11-26-19/h2-5,12,15,24H,6-11H2,1H3
• InChIKey: AMZFPXYXHNTVOU-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 72.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)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-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4049117) is 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1ccc(C(c2sc3ncnn3c2O)N2CCC3(CC2)OCCO3)cc1.

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

The InChIKey is AMZFPXYXHNTVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-2-4-14(5-3-13)15(16-17(24)23-18(27-16)20-12-21-23)22-8-6-19(7-9-22)25-10-11-26-19/h2-5,12,15,24H,6-11H2,1H3.

What are the key properties of 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)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-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 386.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4049117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).