4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

C20H21FN4O2S — CID 7546904

About 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline

4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (PubChem CID 7546904) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• PubChem CID: 7546904
• Molecular Formula: C20H21FN4O2S
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.14
• IUPAC Name: 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@H]2NC[C@@H](CSc3nnc(-c4ccccc4F)o3)O2)cc1
• InChI: InChI=1S/C20H21FN4O2S/c1-25(2)14-9-7-13(8-10-14)18-22-11-15(26-18)12-28-20-24-23-19(27-20)16-5-3-4-6-17(16)21/h3-10,15,18,22H,11-12H2,1-2H3/t15-,18-/m0/s1
• InChIKey: RZTMBUJNHVMKHJ-YJBOKZPZSA-N
• XLogP: 3.72
• TPSA: 63.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline (CID 7546904) is 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2NC[C@@H](CSc3nnc(-c4ccccc4F)o3)O2)cc1.

What is the InChIKey of 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

The InChIKey is RZTMBUJNHVMKHJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-25(2)14-9-7-13(8-10-14)18-22-11-15(26-18)12-28-20-24-23-19(27-20)16-5-3-4-6-17(16)21/h3-10,15,18,22H,11-12H2,1-2H3/t15-,18-/m0/s1.

What are the key properties of 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline?

4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline has a molecular weight of 400.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5S)-5-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-oxazolidin-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7546904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).