2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide

C30H31F3N6O4S — CID 70918484

About 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide

2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 70918484) has the molecular formula C30H31F3N6O4S and a molecular weight of 628.68 g/mol. Its IUPAC name is 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 70918484
• Molecular Formula: C30H31F3N6O4S
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.21
• IUPAC Name: 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c2)c1=O
• InChI: InChI=1S/C30H31F3N6O4S/c1-2-39-28(42)25(44-29(39)24(16-34)27(41)36-20-30(31,32)33)17-35-22-9-6-10-23(15-22)43-19-26(40)38-13-11-37(12-14-38)18-21-7-4-3-5-8-21/h3-10,15,17,35H,2,11-14,18-20H2,1H3,(H,36,41)
• InChIKey: DKOPUCJSDZXPPX-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 119.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide (CID 70918484) is 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=C(C#N)C(=O)NCC(F)(F)F)sc(=CNc2cccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)c2)c1=O.

What is the InChIKey of 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is DKOPUCJSDZXPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4S/c1-2-39-28(42)25(44-29(39)24(16-34)27(41)36-20-30(31,32)33)17-35-22-9-6-10-23(15-22)43-19-26(40)38-13-11-37(12-14-38)18-21-7-4-3-5-8-21/h3-10,15,17,35H,2,11-14,18-20H2,1H3,(H,36,41).

What are the key properties of 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?

2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 628.68 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 70918484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).