N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C21H20F3N7OS — CID 46677417

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 46677417) has the molecular formula C21H20F3N7OS and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 46677417
• Molecular Formula: C21H20F3N7OS
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: O=C(NCCc1nc2ccccc2s1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
• InChI: InChI=1S/C21H20F3N7OS/c22-21(23,24)20-28-27-16-5-6-17(29-31(16)20)30-11-8-13(9-12-30)19(32)25-10-7-18-26-14-3-1-2-4-15(14)33-18/h1-6,13H,7-12H2,(H,25,32)
• InChIKey: MFGNWFUFNFVSNN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 46677417) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(NCCc1nc2ccccc2s1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is MFGNWFUFNFVSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7OS/c22-21(23,24)20-28-27-16-5-6-17(29-31(16)20)30-11-8-13(9-12-30)19(32)25-10-7-18-26-14-3-1-2-4-15(14)33-18/h1-6,13H,7-12H2,(H,25,32).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46677417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).