methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate

C26H29FN6O2S2 — CID 126690045

About methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate

methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate (PubChem CID 126690045) has the molecular formula C26H29FN6O2S2 and a molecular weight of 540.69 g/mol. Its IUPAC name is methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
• PubChem CID: 126690045
• Molecular Formula: C26H29FN6O2S2
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.18
• IUPAC Name: methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate
• SMILES: COC(=O)CCc1nc2ccc(C3CCN(SC)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H29FN6O2S2/c1-31(26-29-22(16-37-26)17-4-6-19(27)7-5-17)25-21(9-11-24(34)35-2)28-23-10-8-20(30-33(23)25)18-12-14-32(36-3)15-13-18/h4-8,10,16,18H,9,11-15H2,1-3H3
• InChIKey: SWZHRGZPXSKCMF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 75.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The IUPAC name of methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate (CID 126690045) is methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The canonical SMILES for methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate is COC(=O)CCc1nc2ccc(C3CCN(SC)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

The InChIKey is SWZHRGZPXSKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S2/c1-31(26-29-22(16-37-26)17-4-6-19(27)7-5-17)25-21(9-11-24(34)35-2)28-23-10-8-20(30-33(23)25)18-12-14-32(36-3)15-13-18/h4-8,10,16,18H,9,11-15H2,1-3H3.

What are the key properties of methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate?

methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate has a molecular weight of 540.69 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoate is sourced from PubChem (CID 126690045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).