1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea

C24H22N4O2 — CID 92711003

About 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea

1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea (PubChem CID 92711003) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• PubChem CID: 92711003
• Molecular Formula: C24H22N4O2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.17
• IUPAC Name: 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• SMILES: Cc1ccc(C)c(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3)o2)c1
• InChI: InChI=1S/C24H22N4O2/c1-16-13-14-17(2)20(15-16)25-24(29)26-21(18-9-5-3-6-10-18)23-28-27-22(30-23)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,25,26,29)/t21-/m0/s1
• InChIKey: SGSAZIBFPQQSSV-NRFANRHFSA-N
• XLogP: 5.26
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea?

The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea (CID 92711003) is 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea?

The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea is Cc1ccc(C)c(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3)o2)c1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea?

The InChIKey is SGSAZIBFPQQSSV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-13-14-17(2)20(15-16)25-24(29)26-21(18-9-5-3-6-10-18)23-28-27-22(30-23)19-11-7-4-8-12-19/h3-15,21H,1-2H3,(H2,25,26,29)/t21-/m0/s1.

What are the key properties of 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea?

1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea has a molecular weight of 398.47 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea is sourced from PubChem (CID 92711003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).