1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

C25H23FN8O2S2 — CID 42599146

About 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 42599146) has the molecular formula C25H23FN8O2S2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 42599146
• Molecular Formula: C25H23FN8O2S2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
• SMILES: O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1
• InChI: InChI=1S/C25H23FN8O2S2/c26-17-3-1-2-16(14-17)19-6-7-22-30-31-25(34(22)32-19)37-18-4-5-20-21(15-18)38-24(28-20)29-23(35)27-8-9-33-10-12-36-13-11-33/h1-7,14-15H,8-13H2,(H2,27,28,29,35)
• InChIKey: FYGIZDILNJTZSB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 42599146) is 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5cccc(F)c5)nn34)cc2s1.

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

The InChIKey is FYGIZDILNJTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2S2/c26-17-3-1-2-16(14-17)19-6-7-22-30-31-25(34(22)32-19)37-18-4-5-20-21(15-18)38-24(28-20)29-23(35)27-8-9-33-10-12-36-13-11-33/h1-7,14-15H,8-13H2,(H2,27,28,29,35).

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

1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 550.65 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 42599146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).