[2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

C34H29F3N4O5S2 — CID 69315447

About [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 69315447) has the molecular formula C34H29F3N4O5S2 and a molecular weight of 694.76 g/mol. Its IUPAC name is [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69315447
• Molecular Formula: C34H29F3N4O5S2
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.15
• IUPAC Name: [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: Cc1onc(-c2cccc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1
• InChI: InChI=1S/C34H29F3N4O5S2/c1-20-30(27-19-48-32(39-27)21-10-12-41(13-11-21)29(43)17-26-9-4-14-47-26)31(40-46-20)24-7-2-5-22(15-24)23-6-3-8-25(16-23)38-28(42)18-45-33(44)34(35,36)37/h2-9,14-16,19,21H,10-13,17-18H2,1H3,(H,38,42)
• InChIKey: SSWPVTLRMJKHCB-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 69315447) is [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is Cc1onc(-c2cccc(-c3cccc(NC(=O)COC(=O)C(F)(F)F)c3)c2)c1-c1csc(C2CCN(C(=O)Cc3cccs3)CC2)n1.

What is the InChIKey of [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is SSWPVTLRMJKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O5S2/c1-20-30(27-19-48-32(39-27)21-10-12-41(13-11-21)29(43)17-26-9-4-14-47-26)31(40-46-20)24-7-2-5-22(15-24)23-6-3-8-25(16-23)38-28(42)18-45-33(44)34(35,36)37/h2-9,14-16,19,21H,10-13,17-18H2,1H3,(H,38,42).

What are the key properties of [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 694.76 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-[5-methyl-4-[2-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazol-3-yl]phenyl]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).