(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C27H33F3N6O3S — CID 58796574

About (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58796574) has the molecular formula C27H33F3N6O3S and a molecular weight of 578.66 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 58796574
• Molecular Formula: C27H33F3N6O3S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.23
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CC(C)CC(C)C3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C27H33F3N6O3S/c1-5-36-25(39)22(40-26(36)21(11-31)24(38)33-16-27(28,29)30)12-32-19-7-6-8-20(10-19)34(4)23(37)15-35-13-17(2)9-18(3)14-35/h6-8,10,12,17-18,32H,5,9,13-16H2,1-4H3,(H,33,38)/b22-12+,26-21-
• InChIKey: QTXHEUJFFFLAFF-GTEMBJLTSA-N
• XLogP: 2.07
• TPSA: 110.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58796574) is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(N(C)C(=O)CN3CC(C)CC(C)C3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.

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

The InChIKey is QTXHEUJFFFLAFF-GTEMBJLTSA-N. The full InChI is InChI=1S/C27H33F3N6O3S/c1-5-36-25(39)22(40-26(36)21(11-31)24(38)33-16-27(28,29)30)12-32-19-7-6-8-20(10-19)34(4)23(37)15-35-13-17(2)9-18(3)14-35/h6-8,10,12,17-18,32H,5,9,13-16H2,1-4H3,(H,33,38)/b22-12+,26-21-.

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

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 578.66 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]-methylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58796574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).