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

C24H18F4N6O3S — CID 162394863

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

N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162394863) has the molecular formula C24H18F4N6O3S and a molecular weight of 546.51 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-fluorophenyl)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-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 162394863
• Molecular Formula: C24H18F4N6O3S
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H18F4N6O3S/c25-17-3-1-2-15(14-17)20-21(34-12-13-37-23(34)33-20)19-8-9-29-22(32-19)30-10-11-31-38(35,36)18-6-4-16(5-7-18)24(26,27)28/h1-9,12-14,31H,10-11H2,(H,29,30,32)
• InChIKey: FUVRGWMRJMSCLH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)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-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162394863) is N-[2-[[4-[6-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is FUVRGWMRJMSCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6O3S/c25-17-3-1-2-15(14-17)20-21(34-12-13-37-23(34)33-20)19-8-9-29-22(32-19)30-10-11-31-38(35,36)18-6-4-16(5-7-18)24(26,27)28/h1-9,12-14,31H,10-11H2,(H,29,30,32).

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

N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 546.51 g/mol, XLogP of 4.60, 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-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162394863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).