(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

C25H26F2N6O3S — CID 58796480

About (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 58796480) has the molecular formula C25H26F2N6O3S and a molecular weight of 528.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• PubChem CID: 58796480
• Molecular Formula: C25H26F2N6O3S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.18
• IUPAC Name: (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)CN3CCC(F)(F)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C25H26F2N6O3S/c1-3-10-29-22(35)19(14-28)24-33(4-2)23(36)20(37-24)15-30-17-6-5-7-18(13-17)31-21(34)16-32-11-8-25(26,27)9-12-32/h1,5-7,13,15,30H,4,8-12,16H2,2H3,(H,29,35)(H,31,34)/b20-15+,24-19-
• InChIKey: NHGCPJJTTUWJFW-OKHRIHEDSA-N
• XLogP: 0.87
• TPSA: 119.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (CID 58796480) is (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)CN3CCC(F)(F)CC3)c2)c(=O)n1CC.

What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The InChIKey is NHGCPJJTTUWJFW-OKHRIHEDSA-N. The full InChI is InChI=1S/C25H26F2N6O3S/c1-3-10-29-22(35)19(14-28)24-33(4-2)23(36)20(37-24)15-30-17-6-5-7-18(13-17)31-21(34)16-32-11-8-25(26,27)9-12-32/h1,5-7,13,15,30H,4,8-12,16H2,2H3,(H,29,35)(H,31,34)/b20-15+,24-19-.

What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

(2Z)-2-cyano-2-[(5E)-5-[[3-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 528.59 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 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-(4,4-difluoropiperidin-1-yl)acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 58796480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).