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

C26H31N7O3S — CID 72530037

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

2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (PubChem CID 72530037) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide
• PubChem CID: 72530037
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-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)=c1sc(=CNc2cccc(NC(=O)CN3CCC(N(C)C)C3)c2)c(=O)n1CC
• InChI: InChI=1S/C26H31N7O3S/c1-5-11-28-24(35)21(14-27)26-33(6-2)25(36)22(37-26)15-29-18-8-7-9-19(13-18)30-23(34)17-32-12-10-20(16-32)31(3)4/h1,7-9,13,15,20,29H,6,10-12,16-17H2,2-4H3,(H,28,35)(H,30,34)
• InChIKey: UAKCKXNVEYVFLO-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 122.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide (CID 72530037) is 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-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 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide?

The canonical SMILES for 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-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)=c1sc(=CNc2cccc(NC(=O)CN3CCC(N(C)C)C3)c2)c(=O)n1CC.

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

The InChIKey is UAKCKXNVEYVFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-5-11-28-24(35)21(14-27)26-33(6-2)25(36)22(37-26)15-29-18-8-7-9-19(13-18)30-23(34)17-32-12-10-20(16-32)31(3)4/h1,7-9,13,15,20,29H,6,10-12,16-17H2,2-4H3,(H,28,35)(H,30,34).

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

2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide has a molecular weight of 521.65 g/mol, XLogP of -0.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-ynylacetamide is sourced from PubChem (CID 72530037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).