N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine

C25H24N6O3 — CID 54588015

About N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine

N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine (PubChem CID 54588015) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine.

Molecular Properties

• Compound Name: N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine
• PubChem CID: 54588015
• Molecular Formula: C25H24N6O3
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.19
• IUPAC Name: N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine
• SMILES: COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(CNCc3ccccc3)n2)c1
• InChI: InChI=1S/C25H24N6O3/c1-32-10-11-33-21-13-19(22-17-31-23(28-22)8-5-9-27-31)12-20(14-21)25-29-24(34-30-25)16-26-15-18-6-3-2-4-7-18/h2-9,12-14,17,26H,10-11,15-16H2,1H3
• InChIKey: KCFFUEPCTAHGNA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 99.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine?

The IUPAC name of N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine (CID 54588015) is N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine.

What is the SMILES notation for N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine?

The canonical SMILES for N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine is COCCOc1cc(-c2cn3ncccc3n2)cc(-c2noc(CNCc3ccccc3)n2)c1.

What is the InChIKey of N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine?

The InChIKey is KCFFUEPCTAHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-32-10-11-33-21-13-19(22-17-31-23(28-22)8-5-9-27-31)12-20(14-21)25-29-24(34-30-25)16-26-15-18-6-3-2-4-7-18/h2-9,12-14,17,26H,10-11,15-16H2,1H3.

What are the key properties of N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine?

N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine has a molecular weight of 456.51 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-imidazo[1,2-b]pyridazin-2-yl-5-(2-methoxyethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 54588015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).