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

C23H21N5O2 — CID 90562669

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

1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (PubChem CID 90562669) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• PubChem CID: 90562669
• Molecular Formula: C23H21N5O2
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.17
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
• SMILES: Cc1cc(C)cc(NC(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)c1
• InChI: InChI=1S/C23H21N5O2/c1-15-10-16(2)12-19(11-15)25-23(29)26-20-8-4-3-6-17(20)13-21-27-22(28-30-21)18-7-5-9-24-14-18/h3-12,14H,13H2,1-2H3,(H2,25,26,29)
• InChIKey: LWZRFYISOYJDHH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea (CID 90562669) is 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)c1.

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

The InChIKey is LWZRFYISOYJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15-10-16(2)12-19(11-15)25-23(29)26-20-8-4-3-6-17(20)13-21-27-22(28-30-21)18-7-5-9-24-14-18/h3-12,14H,13H2,1-2H3,(H2,25,26,29).

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

1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea has a molecular weight of 399.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea is sourced from PubChem (CID 90562669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).