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

C20H18F3N7OS — CID 34259968

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

N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 34259968) has the molecular formula C20H18F3N7OS and a molecular weight of 461.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 34259968
• Molecular Formula: C20H18F3N7OS
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.12
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: CN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C20H18F3N7OS/c1-28(19-24-13-4-2-3-5-14(13)32-19)17(31)12-8-10-29(11-9-12)16-7-6-15-25-26-18(20(21,22)23)30(15)27-16/h2-7,12H,8-11H2,1H3
• InChIKey: YTWIHDSDMXXDMK-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 79.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 34259968) is N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CN(C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1nc2ccccc2s1.

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

The InChIKey is YTWIHDSDMXXDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7OS/c1-28(19-24-13-4-2-3-5-14(13)32-19)17(31)12-8-10-29(11-9-12)16-7-6-15-25-26-18(20(21,22)23)30(15)27-16/h2-7,12H,8-11H2,1H3.

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

N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 34259968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).