(2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C29H38N6O2S — CID 44621999

About (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 44621999) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 44621999
• Molecular Formula: C29H38N6O2S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.28
• IUPAC Name: (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCCn1cc(C2CCN(CC)CC2)c2cc(N/C=c3\s/c(=C(\C#N)C(=O)NCC)n(CC)c3=O)ccc21
• InChI: InChI=1S/C29H38N6O2S/c1-5-13-34-19-24(20-11-14-33(7-3)15-12-20)22-16-21(9-10-25(22)34)32-18-26-28(37)35(8-4)29(38-26)23(17-30)27(36)31-6-2/h9-10,16,18-20,32H,5-8,11-15H2,1-4H3,(H,31,36)/b26-18-,29-23+
• InChIKey: QVYQUIPPLDKMKE-FJFJXMJDSA-N
• XLogP: 3.15
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 44621999) is (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCCn1cc(C2CCN(CC)CC2)c2cc(N/C=c3\s/c(=C(\C#N)C(=O)NCC)n(CC)c3=O)ccc21.

What is the InChIKey of (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is QVYQUIPPLDKMKE-FJFJXMJDSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-5-13-34-19-24(20-11-14-33(7-3)15-12-20)22-16-21(9-10-25(22)34)32-18-26-28(37)35(8-4)29(38-26)23(17-30)27(36)31-6-2/h9-10,16,18-20,32H,5-8,11-15H2,1-4H3,(H,31,36)/b26-18-,29-23+.

What are the key properties of (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

(2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 534.73 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-N-ethyl-2-[(5Z)-3-ethyl-5-[[[3-(1-ethylpiperidin-4-yl)-1-propylindol-5-yl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 44621999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).