2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

C28H32N8O3S — CID 70918653

About 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 70918653) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 70918653
• Molecular Formula: C28H32N8O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN3CCN(c4ccccc4)CC3)n2)c(=O)n1CC
• InChI: InChI=1S/C28H32N8O3S/c1-3-30-26(38)21(17-29)28-36(4-2)27(39)22(40-28)18-31-23-11-8-12-24(32-23)33-25(37)19-34-13-15-35(16-14-34)20-9-6-5-7-10-20/h5-12,18H,3-4,13-16,19H2,1-2H3,(H,30,38)(H2,31,32,33,37)
• InChIKey: WVRCTGJUNNMXTR-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 135.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide (CID 70918653) is 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN3CCN(c4ccccc4)CC3)n2)c(=O)n1CC.

What is the InChIKey of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is WVRCTGJUNNMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-3-30-26(38)21(17-29)28-36(4-2)27(39)22(40-28)18-31-23-11-8-12-24(32-23)33-25(37)19-34-13-15-35(16-14-34)20-9-6-5-7-10-20/h5-12,18H,3-4,13-16,19H2,1-2H3,(H,30,38)(H2,31,32,33,37).

What are the key properties of 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 560.68 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-2-[3-ethyl-4-oxo-5-[[[6-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 70918653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).