2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

C25H26F2N6O2S — CID 164571856

About 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide

2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571856) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
• PubChem CID: 164571856
• Molecular Formula: C25H26F2N6O2S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
• SMILES: CNC(=O)c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1
• InChI: InChI=1S/C25H26F2N6O2S/c1-28-23(34)15-3-5-18(19(27)13-15)22-30-25-33(31-22)20-6-4-16(14-21(20)36-25)24(35)29-9-2-10-32-11-7-17(26)8-12-32/h3-6,13-14,17H,2,7-12H2,1H3,(H,28,34)(H,29,35)
• InChIKey: GAQYOBPZNYYWOP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide (CID 164571856) is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The canonical SMILES for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is CNC(=O)c1ccc(-c2nc3sc4cc(C(=O)NCCCN5CCC(F)CC5)ccc4n3n2)c(F)c1.

What is the InChIKey of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

The InChIKey is GAQYOBPZNYYWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2S/c1-28-23(34)15-3-5-18(19(27)13-15)22-30-25-33(31-22)20-6-4-16(14-21(20)36-25)24(35)29-9-2-10-32-11-7-17(26)8-12-32/h3-6,13-14,17H,2,7-12H2,1H3,(H,28,34)(H,29,35).

What are the key properties of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide?

2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).