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

C25H30N8OS2 — CID 53472442

About N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[3-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-1-yl]acetamide (PubChem CID 53472442) has the molecular formula C25H30N8OS2 and a molecular weight of 522.70 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-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-1-yl]acetamide
• PubChem CID: 53472442
• Molecular Formula: C25H30N8OS2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[3-(diethylamino)pyrrolidin-1-yl]acetamide
• SMILES: CCN(CC)C1CCN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(C6CC6)nn45)cc3s2)C1
• InChI: InChI=1S/C25H30N8OS2/c1-3-32(4-2)17-11-12-31(14-17)15-23(34)27-24-26-20-8-7-18(13-21(20)36-24)35-25-29-28-22-10-9-19(16-5-6-16)30-33(22)25/h7-10,13,16-17H,3-6,11-12,14-15H2,1-2H3,(H,26,27,34)
• InChIKey: BGHAHCRAQLRCAI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.12
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-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-1-yl]acetamide (CID 53472442) is N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[3-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-1-yl]acetamide is CCN(CC)C1CCN(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-(diethylamino)pyrrolidin-1-yl]acetamide?

The InChIKey is BGHAHCRAQLRCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS2/c1-3-32(4-2)17-11-12-31(14-17)15-23(34)27-24-26-20-8-7-18(13-21(20)36-24)35-25-29-28-22-10-9-19(16-5-6-16)30-33(22)25/h7-10,13,16-17H,3-6,11-12,14-15H2,1-2H3,(H,26,27,34).

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-(diethylamino)pyrrolidin-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-(diethylamino)pyrrolidin-1-yl]acetamide has a molecular weight of 522.70 g/mol, XLogP of 4.12, 9 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-(diethylamino)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 53472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).