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

C22H23N7O2S2 — CID 53472441

About N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)acetamide (PubChem CID 53472441) has the molecular formula C22H23N7O2S2 and a molecular weight of 481.61 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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)acetamide
• PubChem CID: 53472441
• Molecular Formula: C22H23N7O2S2
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.14
• IUPAC Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxypyrrolidin-1-yl)acetamide
• SMILES: COC1CCN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(C6CC6)nn45)cc3s2)C1
• InChI: InChI=1S/C22H23N7O2S2/c1-31-14-8-9-28(11-14)12-20(30)24-21-23-17-5-4-15(10-18(17)33-21)32-22-26-25-19-7-6-16(13-2-3-13)27-29(19)22/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,23,24,30)
• InChIKey: XXICGODOTRTPKE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	3.42
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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)acetamide (CID 53472441) is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxypyrrolidin-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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)acetamide is COC1CCN(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-methoxypyrrolidin-1-yl)acetamide?

The InChIKey is XXICGODOTRTPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S2/c1-31-14-8-9-28(11-14)12-20(30)24-21-23-17-5-4-15(10-18(17)33-21)32-22-26-25-19-7-6-16(13-2-3-13)27-29(19)22/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,23,24,30).

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-methoxypyrrolidin-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-methoxypyrrolidin-1-yl)acetamide has a molecular weight of 481.61 g/mol, XLogP of 3.42, 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-methoxypyrrolidin-1-yl)acetamide is sourced from PubChem (CID 53472441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).