3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C27H27F3N4O5S — CID 155837013

About 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837013) has the molecular formula C27H27F3N4O5S and a molecular weight of 576.60 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155837013
• Molecular Formula: C27H27F3N4O5S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCCN5CCOCC5)cc34)cs2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N4O3S.C2HF3O2/c1-17-3-5-18(6-4-17)25-27-21(16-33-25)23-20-15-19(7-8-22(20)32-28-23)24(30)26-9-2-10-29-11-13-31-14-12-29;3-2(4,5)1(6)7/h3-8,15-16H,2,9-14H2,1H3,(H,26,30);(H,6,7)
• InChIKey: YMRNCPWGFDZXAA-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155837013) is 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCCN5CCOCC5)cc34)cs2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YMRNCPWGFDZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.C2HF3O2/c1-17-3-5-18(6-4-17)25-27-21(16-33-25)23-20-15-19(7-8-22(20)32-28-23)24(30)26-9-2-10-29-11-13-31-14-12-29;3-2(4,5)1(6)7/h3-8,15-16H,2,9-14H2,1H3,(H,26,30);(H,6,7).

What are the key properties of 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid?

3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-(3-morpholin-4-ylpropyl)-1,2-benzoxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).