3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid

C16H16N4O3 — CID 163308633

About 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid

3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 163308633) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid
• PubChem CID: 163308633
• Molecular Formula: C16H16N4O3
• Molecular Weight: 312.33 g/mol
• Exact Mass: 312.12
• IUPAC Name: 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid
• SMILES: Cc1cnc(CN(C)c2noc(-c3ccccc3)c2C(=O)O)[nH]1
• InChI: InChI=1S/C16H16N4O3/c1-10-8-17-12(18-10)9-20(2)15-13(16(21)22)14(23-19-15)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: HMGSXFHQKSQMIA-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 95.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.33
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid?

The IUPAC name of 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid (CID 163308633) is 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid.

What is the SMILES notation for 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid?

The canonical SMILES for 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid is Cc1cnc(CN(C)c2noc(-c3ccccc3)c2C(=O)O)[nH]1.

What is the InChIKey of 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid?

The InChIKey is HMGSXFHQKSQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-8-17-12(18-10)9-20(2)15-13(16(21)22)14(23-19-15)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,17,18)(H,21,22).

What are the key properties of 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid?

3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-5-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).