N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide

C23H18FIN6O3S — CID 138607182

About N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide

N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide (PubChem CID 138607182) has the molecular formula C23H18FIN6O3S and a molecular weight of 604.41 g/mol. Its IUPAC name is N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide
• PubChem CID: 138607182
• Molecular Formula: C23H18FIN6O3S
• Molecular Weight: 604.41 g/mol
• Exact Mass: 604.02
• IUPAC Name: N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide
• SMILES: O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccc(I)cc1
• InChI: InChI=1S/C23H18FIN6O3S/c24-16-3-1-15(2-4-16)20-21(31-13-14-34-23(31)30-20)19-9-10-26-22(29-19)27-11-12-28-35(32,33)18-7-5-17(25)6-8-18/h1-10,13-14,28H,11-12H2,(H,26,27,29)
• InChIKey: LPKFYMNSGBDNMM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide?

The IUPAC name of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide (CID 138607182) is N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide.

What is the SMILES notation for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide?

The canonical SMILES for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccc(I)cc1.

What is the InChIKey of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide?

The InChIKey is LPKFYMNSGBDNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FIN6O3S/c24-16-3-1-15(2-4-16)20-21(31-13-14-34-23(31)30-20)19-9-10-26-22(29-19)27-11-12-28-35(32,33)18-7-5-17(25)6-8-18/h1-10,13-14,28H,11-12H2,(H,26,27,29).

What are the key properties of N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide?

N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide has a molecular weight of 604.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-iodobenzenesulfonamide is sourced from PubChem (CID 138607182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).