5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H22FN4O2S+ — CID 7286602

About 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7286602) has the molecular formula C21H22FN4O2S+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7286602
• Molecular Formula: C21H22FN4O2S+
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: C[C@H]1CCC[NH+]([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)C1
• InChI: InChI=1S/C21H21FN4O2S/c1-13-4-2-10-25(12-13)17(14-6-8-15(22)9-7-14)18-20(27)26-21(29-18)23-19(24-26)16-5-3-11-28-16/h3,5-9,11,13,17,27H,2,4,10,12H2,1H3/p+1/t13-,17-/m0/s1
• InChIKey: DVIMSPQILAHPRU-GUYCJALGSA-O
• XLogP: 3.30
• TPSA: 68.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7286602) is 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is C[C@H]1CCC[NH+]([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)C1.

What is the InChIKey of 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is DVIMSPQILAHPRU-GUYCJALGSA-O. The full InChI is InChI=1S/C21H21FN4O2S/c1-13-4-2-10-25(12-13)17(14-6-8-15(22)9-7-14)18-20(27)26-21(29-18)23-19(24-26)16-5-3-11-28-16/h3,5-9,11,13,17,27H,2,4,10,12H2,1H3/p+1/t13-,17-/m0/s1.

What are the key properties of 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 413.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-fluorophenyl)-[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7286602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).