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

C23H19BrN4O2 — CID 92711061

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

1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea (PubChem CID 92711061) has the molecular formula C23H19BrN4O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• PubChem CID: 92711061
• Molecular Formula: C23H19BrN4O2
• Molecular Weight: 463.34 g/mol
• Exact Mass: 462.07
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
• SMILES: Cc1cc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3)o2)ccc1Br
• InChI: InChI=1S/C23H19BrN4O2/c1-15-14-18(12-13-19(15)24)25-23(29)26-20(16-8-4-2-5-9-16)22-28-27-21(30-22)17-10-6-3-7-11-17/h2-14,20H,1H3,(H2,25,26,29)/t20-/m0/s1
• InChIKey: FNKHFZADGQDQBA-FQEVSTJZSA-N
• XLogP: 5.72
• 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	463.34
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea (CID 92711061) is 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea.

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

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea is Cc1cc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3)o2)ccc1Br.

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

The InChIKey is FNKHFZADGQDQBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19BrN4O2/c1-15-14-18(12-13-19(15)24)25-23(29)26-20(16-8-4-2-5-9-16)22-28-27-21(30-22)17-10-6-3-7-11-17/h2-14,20H,1H3,(H2,25,26,29)/t20-/m0/s1.

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

1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea has a molecular weight of 463.34 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea is sourced from PubChem (CID 92711061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).