3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C22H20N4O4 — CID 69395082

About 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 69395082) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• PubChem CID: 69395082
• Molecular Formula: C22H20N4O4
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.15
• IUPAC Name: 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• SMILES: Cc1noc(C)c1C(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1
• InChI: InChI=1S/C22H20N4O4/c1-13-21(14(2)30-25-13)22(29)24-16-8-9-17-19(10-16)26(12-23-17)18(11-20(27)28)15-6-4-3-5-7-15/h3-10,12,18H,11H2,1-2H3,(H,24,29)(H,27,28)
• InChIKey: IYJVUOPLSCEHFZ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 69395082) is 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is Cc1noc(C)c1C(=O)Nc1ccc2ncn(C(CC(=O)O)c3ccccc3)c2c1.

What is the InChIKey of 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The InChIKey is IYJVUOPLSCEHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13-21(14(2)30-25-13)22(29)24-16-8-9-17-19(10-16)26(12-23-17)18(11-20(27)28)15-6-4-3-5-7-15/h3-10,12,18H,11H2,1-2H3,(H,24,29)(H,27,28).

What are the key properties of 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 404.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69395082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).