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

C18H17N7O2S2 — CID 87432241

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

N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87432241) has the molecular formula C18H17N7O2S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 87432241
• Molecular Formula: C18H17N7O2S2
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.09
• IUPAC Name: N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(Sc3nnc4ccc(N5CCOCC5)nn34)cc2s1
• InChI: InChI=1S/C18H17N7O2S2/c1-11(26)19-17-20-13-3-2-12(10-14(13)29-17)28-18-22-21-15-4-5-16(23-25(15)18)24-6-8-27-9-7-24/h2-5,10H,6-9H2,1H3,(H,19,20,26)
• InChIKey: QPLAAHDVJLOXII-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide (CID 87432241) is N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(Sc3nnc4ccc(N5CCOCC5)nn34)cc2s1.

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

The InChIKey is QPLAAHDVJLOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S2/c1-11(26)19-17-20-13-3-2-12(10-14(13)29-17)28-18-22-21-15-4-5-16(23-25(15)18)24-6-8-27-9-7-24/h2-5,10H,6-9H2,1H3,(H,19,20,26).

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

N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 427.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87432241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).