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

C25H23FN8O3S2 — CID 46853748

About 1-[6-[[6-(3-fluorophenoxy)-[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-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 46853748) has the molecular formula C25H23FN8O3S2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 1-[6-[[6-(3-fluorophenoxy)-[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-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 46853748
• Molecular Formula: C25H23FN8O3S2
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.13
• IUPAC Name: 1-[6-[[6-(3-fluorophenoxy)-[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(Oc5cccc(F)c5)nn34)cc2s1
• InChI: InChI=1S/C25H23FN8O3S2/c26-16-2-1-3-17(14-16)37-22-7-6-21-30-31-25(34(21)32-22)38-18-4-5-19-20(15-18)39-24(28-19)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: FKYXSHTZUMEPFQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-(3-fluorophenoxy)-[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-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 46853748) is 1-[6-[[6-(3-fluorophenoxy)-[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-fluorophenoxy)-[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-fluorophenoxy)-[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(Oc5cccc(F)c5)nn34)cc2s1.

What is the InChIKey of 1-[6-[[6-(3-fluorophenoxy)-[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 FKYXSHTZUMEPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O3S2/c26-16-2-1-3-17(14-16)37-22-7-6-21-30-31-25(34(21)32-22)38-18-4-5-19-20(15-18)39-24(28-19)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-fluorophenoxy)-[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-fluorophenoxy)-[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 566.64 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-(3-fluorophenoxy)-[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 46853748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).