3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H19F3N4O5S — CID 155835343

About 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835343) has the molecular formula C26H19F3N4O5S and a molecular weight of 556.52 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155835343
• Molecular Formula: C26H19F3N4O5S
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.10
• IUPAC Name: 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2nc(-c3noc4ccc(C(=O)Nc5ccc(C)nc5)cc34)cs2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H18N4O3S.C2HF3O2/c1-14-3-7-17(12-25-14)26-23(29)16-6-10-21-19(11-16)22(28-31-21)20-13-32-24(27-20)15-4-8-18(30-2)9-5-15;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,29);(H,6,7)
• InChIKey: APOMITOKPLHLLD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155835343) is 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2nc(-c3noc4ccc(C(=O)Nc5ccc(C)nc5)cc34)cs2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is APOMITOKPLHLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S.C2HF3O2/c1-14-3-7-17(12-25-14)26-23(29)16-6-10-21-19(11-16)22(28-31-21)20-13-32-24(27-20)15-4-8-18(30-2)9-5-15;3-2(4,5)1(6)7/h3-13H,1-2H3,(H,26,29);(H,6,7).

What are the key properties of 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.52 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methyl-3-pyridinyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).