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

C20H25N4O4S+ — CID 7081002

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

5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7081002) has the molecular formula C20H25N4O4S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7081002
• Molecular Formula: C20H25N4O4S+
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.16
• IUPAC Name: 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1cccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCC3(CC2)OCCO3)c1
• InChI: InChI=1S/C20H24N4O4S/c1-13-21-19-24(22-13)18(25)17(29-19)16(14-4-3-5-15(12-14)26-2)23-8-6-20(7-9-23)27-10-11-28-20/h3-5,12,16,25H,6-11H2,1-2H3/p+1/t16-/m1/s1
• InChIKey: MIAQJYKHUGWNED-MRXNPFEDSA-O
• XLogP: 1.32
• TPSA: 82.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7081002) is 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1cccc([C@H](c2sc3nc(C)nn3c2O)[NH+]2CCC3(CC2)OCCO3)c1.

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

The InChIKey is MIAQJYKHUGWNED-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H24N4O4S/c1-13-21-19-24(22-13)18(25)17(29-19)16(14-4-3-5-15(12-14)26-2)23-8-6-20(7-9-23)27-10-11-28-20/h3-5,12,16,25H,6-11H2,1-2H3/p+1/t16-/m1/s1.

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

5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 417.51 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7081002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).