N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide

C26H24F2N8O2S2 — CID 142710845

About N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide

N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide (PubChem CID 142710845) has the molecular formula C26H24F2N8O2S2 and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
• PubChem CID: 142710845
• Molecular Formula: C26H24F2N8O2S2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
• SMILES: CCN1CCN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(Oc6cc(F)cc(F)c6)nn45)cc3s2)CC1
• InChI: InChI=1S/C26H24F2N8O2S2/c1-2-34-7-9-35(10-8-34)15-23(37)30-25-29-20-4-3-19(14-21(20)40-25)39-26-32-31-22-5-6-24(33-36(22)26)38-18-12-16(27)11-17(28)13-18/h3-6,11-14H,2,7-10,15H2,1H3,(H,29,30,37)
• InChIKey: FUDDEEIHUDLXFO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide?

The IUPAC name of N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide (CID 142710845) is N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide is CCN1CCN(CC(=O)Nc2nc3ccc(Sc4nnc5ccc(Oc6cc(F)cc(F)c6)nn45)cc3s2)CC1.

What is the InChIKey of N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide?

The InChIKey is FUDDEEIHUDLXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2S2/c1-2-34-7-9-35(10-8-34)15-23(37)30-25-29-20-4-3-19(14-21(20)40-25)39-26-32-31-22-5-6-24(33-36(22)26)38-18-12-16(27)11-17(28)13-18/h3-6,11-14H,2,7-10,15H2,1H3,(H,29,30,37).

What are the key properties of N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide?

N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide has a molecular weight of 582.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 142710845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).