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

C20H23FN4O3S — CID 7294019

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

5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294019) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294019
• Molecular Formula: C20H23FN4O3S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.15
• IUPAC Name: 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCC4(CC3)OCCO4)c(O)n2n1
• InChI: InChI=1S/C20H23FN4O3S/c1-2-15-22-19-25(23-15)18(26)17(29-19)16(13-4-3-5-14(21)12-13)24-8-6-20(7-9-24)27-10-11-28-20/h3-5,12,16,26H,2,6-11H2,1H3/t16-/m1/s1
• InChIKey: DJMNAXBAAVCEPT-MRXNPFEDSA-N
• XLogP: 3.13
• 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	418.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294019) is 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

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

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

The InChIKey is DJMNAXBAAVCEPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-2-15-22-19-25(23-15)18(26)17(29-19)16(13-4-3-5-14(21)12-13)24-8-6-20(7-9-24)27-10-11-28-20/h3-5,12,16,26H,2,6-11H2,1H3/t16-/m1/s1.

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

5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 418.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).