[3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C₂₇H₂₇F₃N₄O₅S — CID 155825114

About [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

[3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825114) has the molecular formula C₂₇H₂₇F₃N₄O₅S and a molecular weight of 576.60 g/mol. Its IUPAC name is [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155825114
• Molecular Formula: C₂₇H₂₇F₃N₄O₅S
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.17
• IUPAC Name: [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCN(C(C)C)CC5)cc34)cs2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N4O3S.C2HF3O2/c1-16(2)28-10-12-29(13-11-28)25(30)18-6-9-22-20(14-18)23(27-32-22)21-15-33-24(26-21)17-4-7-19(31-3)8-5-17;3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3;(H,6,7)
• InChIKey: SOSNMHCHCXKWFY-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155825114) is [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2nc(-c3noc4ccc(C(=O)N5CCN(C(C)C)CC5)cc34)cs2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is SOSNMHCHCXKWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S.C2HF3O2/c1-16(2)28-10-12-29(13-11-28)25(30)18-6-9-22-20(14-18)23(27-32-22)21-15-33-24(26-21)17-4-7-19(31-3)8-5-17;3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3;(H,6,7).

What are the key properties of [3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?

[3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 576.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 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]-1,2-benzoxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155825114 — identifiers, structure, computed properties (public domain)

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