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

C23H25FN6OS2 — CID 126690058

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

[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol (PubChem CID 126690058) has the molecular formula C23H25FN6OS2 and a molecular weight of 484.63 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
• PubChem CID: 126690058
• Molecular Formula: C23H25FN6OS2
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.15
• IUPAC Name: [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol
• SMILES: CSN1CCC(c2ccc3nc(CO)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1
• InChI: InChI=1S/C23H25FN6OS2/c1-28(23-26-20(14-33-23)15-3-5-17(24)6-4-15)22-19(13-31)25-21-8-7-18(27-30(21)22)16-9-11-29(32-2)12-10-16/h3-8,14,16,31H,9-13H2,1-2H3
• InChIKey: DLXLDWFYWOMUIQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 69.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol (CID 126690058) is [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol.

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

The canonical SMILES for [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol is CSN1CCC(c2ccc3nc(CO)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3n2)CC1.

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

The InChIKey is DLXLDWFYWOMUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS2/c1-28(23-26-20(14-33-23)15-3-5-17(24)6-4-15)22-19(13-31)25-21-8-7-18(27-30(21)22)16-9-11-29(32-2)12-10-16/h3-8,14,16,31H,9-13H2,1-2H3.

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

[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol has a molecular weight of 484.63 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-(1-methylsulfanylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]methanol is sourced from PubChem (CID 126690058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).