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

C21H26N4O3S — CID 7294030

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

5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294030) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294030
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccc(C)c3)N3CCC4(CC3)OCCO4)c(O)n2n1
• InChI: InChI=1S/C21H26N4O3S/c1-3-16-22-20-25(23-16)19(26)18(29-20)17(15-6-4-5-14(2)13-15)24-9-7-21(8-10-24)27-11-12-28-21/h4-6,13,17,26H,3,7-12H2,1-2H3/t17-/m0/s1
• InChIKey: UEEQKIKYSPIFOC-KRWDZBQOSA-N
• XLogP: 3.30
• TPSA: 72.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294030) is 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccc(C)c3)N3CCC4(CC3)OCCO4)c(O)n2n1.

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

The InChIKey is UEEQKIKYSPIFOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-16-22-20-25(23-16)19(26)18(29-20)17(15-6-4-5-14(2)13-15)24-9-7-21(8-10-24)27-11-12-28-21/h4-6,13,17,26H,3,7-12H2,1-2H3/t17-/m0/s1.

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

5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 414.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).