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

C25H21F3N6O4S — CID 145437346

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 145437346) has the molecular formula C25H21F3N6O4S and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 145437346
• Molecular Formula: C25H21F3N6O4S
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.13
• IUPAC Name: N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1cccc(-c2nc3occn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C25H21F3N6O4S/c1-37-18-4-2-3-16(15-18)21-22(34-13-14-38-24(34)33-21)20-9-10-29-23(32-20)30-11-12-31-39(35,36)19-7-5-17(6-8-19)25(26,27)28/h2-10,13-15,31H,11-12H2,1H3,(H,29,30,32)
• InChIKey: SAVICYAFWVVTEK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.47
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-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 145437346) is N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is COc1cccc(-c2nc3occn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1.

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

The InChIKey is SAVICYAFWVVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O4S/c1-37-18-4-2-3-16(15-18)21-22(34-13-14-38-24(34)33-21)20-9-10-29-23(32-20)30-11-12-31-39(35,36)19-7-5-17(6-8-19)25(26,27)28/h2-10,13-15,31H,11-12H2,1H3,(H,29,30,32).

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

N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 558.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 145437346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).