N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C25H23FN6O4S — CID 146538826

About N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 146538826) has the molecular formula C25H23FN6O4S and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• PubChem CID: 146538826
• Molecular Formula: C25H23FN6O4S
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
• SMILES: COc1cc(-c2nc3occn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)ccc1F
• InChI: InChI=1S/C25H23FN6O4S/c1-35-21-16-17(8-9-19(21)26)22-23(32-14-15-36-25(32)31-22)20-10-13-28-24(30-20)27-11-5-12-29-37(33,34)18-6-3-2-4-7-18/h2-4,6-10,13-16,29H,5,11-12H2,1H3,(H,27,28,30)
• InChIKey: UAXANVLPEQEAPP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The IUPAC name of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 146538826) is N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

What is the SMILES notation for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The canonical SMILES for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1cc(-c2nc3occn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccccc3)n2)ccc1F.

What is the InChIKey of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

The InChIKey is UAXANVLPEQEAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4S/c1-35-21-16-17(8-9-19(21)26)22-23(32-14-15-36-25(32)31-22)20-10-13-28-24(30-20)27-11-5-12-29-37(33,34)18-6-3-2-4-7-18/h2-4,6-10,13-16,29H,5,11-12H2,1H3,(H,27,28,30).

What are the key properties of N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 522.56 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 146538826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).