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

C25H23FN6O5S — CID 146539534

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

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-hydroxybenzenesulfonamide (PubChem CID 146539534) has the molecular formula C25H23FN6O5S and a molecular weight of 538.56 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]-4-hydroxybenzenesulfonamide.

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]-4-hydroxybenzenesulfonamide
• PubChem CID: 146539534
• Molecular Formula: C25H23FN6O5S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-hydroxybenzenesulfonamide
• SMILES: COc1cc(-c2nc3occn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(O)cc3)n2)ccc1F
• InChI: InChI=1S/C25H23FN6O5S/c1-36-21-15-16(3-8-19(21)26)22-23(32-13-14-37-25(32)31-22)20-9-12-28-24(30-20)27-10-2-11-29-38(34,35)18-6-4-17(33)5-7-18/h3-9,12-15,29,33H,2,10-11H2,1H3,(H,27,28,30)
• InChIKey: RNMNNGWZBUUXBD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 143.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-4-hydroxybenzenesulfonamide?

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]-4-hydroxybenzenesulfonamide (CID 146539534) is N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-hydroxybenzenesulfonamide.

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]-4-hydroxybenzenesulfonamide?

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]-4-hydroxybenzenesulfonamide is COc1cc(-c2nc3occn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(O)cc3)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]-4-hydroxybenzenesulfonamide?

The InChIKey is RNMNNGWZBUUXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O5S/c1-36-21-15-16(3-8-19(21)26)22-23(32-13-14-37-25(32)31-22)20-9-12-28-24(30-20)27-10-2-11-29-38(34,35)18-6-4-17(33)5-7-18/h3-9,12-15,29,33H,2,10-11H2,1H3,(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]-4-hydroxybenzenesulfonamide?

N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-hydroxybenzenesulfonamide has a molecular weight of 538.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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]-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 146539534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).