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

C25H23FN6O5S — CID 146501316

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

N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (PubChem CID 146501316) 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-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
• PubChem CID: 146501316
• Molecular Formula: C25H23FN6O5S
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4occn34)n2)cc1
• InChI: InChI=1S/C25H23FN6O5S/c1-36-17-4-6-18(7-5-17)38(34,35)29-11-2-10-27-24-28-12-9-20(30-24)23-22(31-25-32(23)13-14-37-25)16-3-8-19(26)21(33)15-16/h3-9,12-15,29,33H,2,10-11H2,1H3,(H,27,28,30)
• InChIKey: TURSXKVBLZEGRZ-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-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide (CID 146501316) is N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide.

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

The canonical SMILES for N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4ccc(F)c(O)c4)nc4occn34)n2)cc1.

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

The InChIKey is TURSXKVBLZEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O5S/c1-36-17-4-6-18(7-5-17)38(34,35)29-11-2-10-27-24-28-12-9-20(30-24)23-22(31-25-32(23)13-14-37-25)16-3-8-19(26)21(33)15-16/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-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide?

N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide 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-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 146501316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).