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

C22H23N7OS2 — CID 87404581

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

2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87404581) has the molecular formula C22H23N7OS2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 87404581
• Molecular Formula: C22H23N7OS2
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CCN(CC(=O)Nc1nc2ccc(Sc3nnc4ccc(C5CC5)nn34)cc2s1)C1CC1
• InChI: InChI=1S/C22H23N7OS2/c1-2-28(14-5-6-14)12-20(30)24-21-23-17-8-7-15(11-18(17)32-21)31-22-26-25-19-10-9-16(13-3-4-13)27-29(19)22/h7-11,13-14H,2-6,12H2,1H3,(H,23,24,30)
• InChIKey: JQMFRKQTJXUPPN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide (CID 87404581) is 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide is CCN(CC(=O)Nc1nc2ccc(Sc3nnc4ccc(C5CC5)nn34)cc2s1)C1CC1.

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

The InChIKey is JQMFRKQTJXUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS2/c1-2-28(14-5-6-14)12-20(30)24-21-23-17-8-7-15(11-18(17)32-21)31-22-26-25-19-10-9-16(13-3-4-13)27-29(19)22/h7-11,13-14H,2-6,12H2,1H3,(H,23,24,30).

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

2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 465.61 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl(ethyl)amino]-N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87404581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).