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

C18H23N4O3S2+ — CID 7294037

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

5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294037) has the molecular formula C18H23N4O3S2+ and a molecular weight of 407.54 g/mol. Its IUPAC name is 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)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-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294037
• Molecular Formula: C18H23N4O3S2+
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.12
• IUPAC Name: 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccs3)[NH+]3CCC4(CC3)OCCO4)c(O)n2n1
• InChI: InChI=1S/C18H22N4O3S2/c1-2-13-19-17-22(20-13)16(23)15(27-17)14(12-4-3-11-26-12)21-7-5-18(6-8-21)24-9-10-25-18/h3-4,11,14,23H,2,5-10H2,1H3/p+1/t14-/m0/s1
• InChIKey: UGQLNMFGGXGDQB-AWEZNQCLSA-O
• XLogP: 1.63
• TPSA: 73.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)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-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294037) is 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)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-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)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-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccs3)[NH+]3CCC4(CC3)OCCO4)c(O)n2n1.

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

The InChIKey is UGQLNMFGGXGDQB-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H22N4O3S2/c1-2-13-19-17-22(20-13)16(23)15(27-17)14(12-4-3-11-26-12)21-7-5-18(6-8-21)24-9-10-25-18/h3-4,11,14,23H,2,5-10H2,1H3/p+1/t14-/m0/s1.

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

5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 407.54 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl(thiophen-2-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).