2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C26H34N6O4S — CID 70918444

About 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 70918444) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 70918444
• Molecular Formula: C26H34N6O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CCN3CCC(CO)CC3)c2)c(=O)n1CC
• InChI: InChI=1S/C26H34N6O4S/c1-3-28-24(35)21(15-27)26-32(4-2)25(36)22(37-26)16-29-19-6-5-7-20(14-19)30-23(34)10-13-31-11-8-18(17-33)9-12-31/h5-7,14,16,18,29,33H,3-4,8-13,17H2,1-2H3,(H,28,35)(H,30,34)
• InChIKey: ODWKATIZLRQTOQ-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 139.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 70918444) is 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CCN3CCC(CO)CC3)c2)c(=O)n1CC.

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

The InChIKey is ODWKATIZLRQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-3-28-24(35)21(15-27)26-32(4-2)25(36)22(37-26)16-29-19-6-5-7-20(14-19)30-23(34)10-13-31-11-8-18(17-33)9-12-31/h5-7,14,16,18,29,33H,3-4,8-13,17H2,1-2H3,(H,28,35)(H,30,34).

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

2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 526.66 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propanoylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 70918444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).