1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea

C25H21N5O2 — CID 42797891

About 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea

1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea (PubChem CID 42797891) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
• PubChem CID: 42797891
• Molecular Formula: C25H21N5O2
• Molecular Weight: 423.48 g/mol
• Exact Mass: 423.17
• IUPAC Name: 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
• SMILES: Cc1cccc(-c2noc(C(Cc3ccccc3)NC(=O)Nc3ccc(C#N)cc3)n2)c1
• InChI: InChI=1S/C25H21N5O2/c1-17-6-5-9-20(14-17)23-29-24(32-30-23)22(15-18-7-3-2-4-8-18)28-25(31)27-21-12-10-19(16-26)11-13-21/h2-14,22H,15H2,1H3,(H2,27,28,31)
• InChIKey: LDCROOQMFYRNKR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 103.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The IUPAC name of 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea (CID 42797891) is 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea.

What is the SMILES notation for 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea is Cc1cccc(-c2noc(C(Cc3ccccc3)NC(=O)Nc3ccc(C#N)cc3)n2)c1.

What is the InChIKey of 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The InChIKey is LDCROOQMFYRNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-17-6-5-9-20(14-17)23-29-24(32-30-23)22(15-18-7-3-2-4-8-18)28-25(31)27-21-12-10-19(16-26)11-13-21/h2-14,22H,15H2,1H3,(H2,27,28,31).

What are the key properties of 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea has a molecular weight of 423.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea is sourced from PubChem (CID 42797891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).