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

C19H22FN4O3S+ — CID 7105079

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

5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105079) has the molecular formula C19H22FN4O3S+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[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-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7105079
• Molecular Formula: C19H22FN4O3S+
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.14
• IUPAC Name: 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc([C@H](c3cccc(F)c3)[NH+]3CCC4(CC3)OCCO4)c(O)n2n1
• InChI: InChI=1S/C19H21FN4O3S/c1-12-21-18-24(22-12)17(25)16(28-18)15(13-3-2-4-14(20)11-13)23-7-5-19(6-8-23)26-9-10-27-19/h2-4,11,15,25H,5-10H2,1H3/p+1/t15-/m0/s1
• InChIKey: USXMSWMDTSAOLO-HNNXBMFYSA-O
• XLogP: 1.46
• TPSA: 73.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[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-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105079) is 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[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-(3-fluorophenyl)methyl]-2-methyl-[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-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3cccc(F)c3)[NH+]3CCC4(CC3)OCCO4)c(O)n2n1.

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

The InChIKey is USXMSWMDTSAOLO-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H21FN4O3S/c1-12-21-18-24(22-12)17(25)16(28-18)15(13-3-2-4-14(20)11-13)23-7-5-19(6-8-23)26-9-10-27-19/h2-4,11,15,25H,5-10H2,1H3/p+1/t15-/m0/s1.

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

5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 405.48 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).