4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole

C20H23F3N2OS — CID 143368681

About 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole

4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole (PubChem CID 143368681) has the molecular formula C20H23F3N2OS and a molecular weight of 396.48 g/mol. Its IUPAC name is 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
• PubChem CID: 143368681
• Molecular Formula: C20H23F3N2OS
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.15
• IUPAC Name: 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole
• SMILES: Cc1nc(SCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)oc1C
• InChI: InChI=1S/C20H23F3N2OS/c1-13-14(2)26-18(24-13)27-9-3-8-25-11-17-10-19(17,12-25)15-4-6-16(7-5-15)20(21,22)23/h4-7,17H,3,8-12H2,1-2H3/t17?,19-/m1/s1
• InChIKey: PGIDHHMKVYNFGG-WHCXFUJUSA-N
• XLogP: 5.07
• TPSA: 29.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?

The IUPAC name of 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole (CID 143368681) is 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole.

What is the SMILES notation for 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?

The canonical SMILES for 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole is Cc1nc(SCCCN2CC3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)oc1C.

What is the InChIKey of 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?

The InChIKey is PGIDHHMKVYNFGG-WHCXFUJUSA-N. The full InChI is InChI=1S/C20H23F3N2OS/c1-13-14(2)26-18(24-13)27-9-3-8-25-11-17-10-19(17,12-25)15-4-6-16(7-5-15)20(21,22)23/h4-7,17H,3,8-12H2,1-2H3/t17?,19-/m1/s1.

What are the key properties of 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole?

4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole has a molecular weight of 396.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-[3-[(1S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 143368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).