benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate

C27H27N3O4S — CID 108784888

About benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate

benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 108784888) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
• PubChem CID: 108784888
• Molecular Formula: C27H27N3O4S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.17
• IUPAC Name: benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(NC(=O)CCc2ncc(-c3ccc(C(C)C)cc3)o2)sc1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H27N3O4S/c1-17(2)20-9-11-21(12-10-20)22-15-28-24(34-22)14-13-23(31)30-27-29-18(3)25(35-27)26(32)33-16-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,30,31)
• InChIKey: YEKJOWRQUZUIQT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate?

The IUPAC name of benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate (CID 108784888) is benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)CCc2ncc(-c3ccc(C(C)C)cc3)o2)sc1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate?

The InChIKey is YEKJOWRQUZUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17(2)20-9-11-21(12-10-20)22-15-28-24(34-22)14-13-23(31)30-27-29-18(3)25(35-27)26(32)33-16-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,29,30,31).

What are the key properties of benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate?

benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 489.60 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108784888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).