3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

C26H30N6O4S2 — CID 123273529

About 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid

3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (PubChem CID 123273529) has the molecular formula C26H30N6O4S2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• PubChem CID: 123273529
• Molecular Formula: C26H30N6O4S2
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.18
• IUPAC Name: 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid
• SMILES: Cc1ccc(-c2csc(N(C)c3c(CCC(=O)O)nc4ccc(C5CCN(S(C)(=O)=O)CC5)nn34)n2)cc1
• InChI: InChI=1S/C26H30N6O4S2/c1-17-4-6-18(7-5-17)22-16-37-26(28-22)30(2)25-21(9-11-24(33)34)27-23-10-8-20(29-32(23)25)19-12-14-31(15-13-19)38(3,35)36/h4-8,10,16,19H,9,11-15H2,1-3H3,(H,33,34)
• InChIKey: ULTLLDSBMXIMJF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The IUPAC name of 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid (CID 123273529) is 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The canonical SMILES for 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is Cc1ccc(-c2csc(N(C)c3c(CCC(=O)O)nc4ccc(C5CCN(S(C)(=O)=O)CC5)nn34)n2)cc1.

What is the InChIKey of 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

The InChIKey is ULTLLDSBMXIMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S2/c1-17-4-6-18(7-5-17)22-16-37-26(28-22)30(2)25-21(9-11-24(33)34)27-23-10-8-20(29-32(23)25)19-12-14-31(15-13-19)38(3,35)36/h4-8,10,16,19H,9,11-15H2,1-3H3,(H,33,34).

What are the key properties of 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid?

3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid has a molecular weight of 554.70 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[methyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propanoic acid is sourced from PubChem (CID 123273529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).