N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide

C21H21N7O2S2 — CID 53472239

About N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide

N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide (PubChem CID 53472239) has the molecular formula C21H21N7O2S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide
• PubChem CID: 53472239
• Molecular Formula: C21H21N7O2S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide
• SMILES: COC1CN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(C6CC6)nn45)cc3s2)C1
• InChI: InChI=1S/C21H21N7O2S2/c1-30-13-9-27(10-13)11-19(29)23-20-22-16-5-4-14(8-17(16)32-20)31-21-25-24-18-7-6-15(12-2-3-12)26-28(18)21/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23,29)
• InChIKey: WVYFTKOWTVJHTC-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide?

The IUPAC name of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide (CID 53472239) is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide.

What is the SMILES notation for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide?

The canonical SMILES for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide is COC1CN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(C6CC6)nn45)cc3s2)C1.

What is the InChIKey of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide?

The InChIKey is WVYFTKOWTVJHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S2/c1-30-13-9-27(10-13)11-19(29)23-20-22-16-5-4-14(8-17(16)32-20)31-21-25-24-18-7-6-15(12-2-3-12)26-28(18)21/h4-8,12-13H,2-3,9-11H2,1H3,(H,22,23,29).

What are the key properties of N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide?

N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide has a molecular weight of 467.58 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide is sourced from PubChem (CID 53472239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).