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

C26H24FN7O2S2 — CID 25183023

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

N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide (PubChem CID 25183023) has the molecular formula C26H24FN7O2S2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide.

Molecular Properties

• Compound Name: N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
• PubChem CID: 25183023
• Molecular Formula: C26H24FN7O2S2
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
• SMILES: O=C(CCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
• InChI: InChI=1S/C26H24FN7O2S2/c27-18-5-3-17(4-6-18)20-9-10-23-30-31-26(34(23)32-20)37-19-7-8-21-22(16-19)38-25(28-21)29-24(35)2-1-11-33-12-14-36-15-13-33/h3-10,16H,1-2,11-15H2,(H,28,29,35)
• InChIKey: JSWYSKQHDOCKGQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide (CID 25183023) is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide.

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

The canonical SMILES for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide is O=C(CCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1.

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

The InChIKey is JSWYSKQHDOCKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2S2/c27-18-5-3-17(4-6-18)20-9-10-23-30-31-26(34(23)32-20)37-19-7-8-21-22(16-19)38-25(28-21)29-24(35)2-1-11-33-12-14-36-15-13-33/h3-10,16H,1-2,11-15H2,(H,28,29,35).

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

N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide has a molecular weight of 549.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 25183023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).