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

C29H34N8O4S — CID 70918657

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

2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 70918657) has the molecular formula C29H34N8O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 70918657
• Molecular Formula: C29H34N8O4S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.24
• IUPAC Name: 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN3CCN(c4cccc(OC)c4)CC3)n2)c(=O)n1CC
• InChI: InChI=1S/C29H34N8O4S/c1-4-31-27(39)22(17-30)29-37(5-2)28(40)23(42-29)18-32-24-10-7-11-25(33-24)34-26(38)19-35-12-14-36(15-13-35)20-8-6-9-21(16-20)41-3/h6-11,16,18H,4-5,12-15,19H2,1-3H3,(H,31,39)(H2,32,33,34,38)
• InChIKey: ANEKJUCACYKMEX-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 144.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 70918657) is 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCNC(=O)C(C#N)=c1sc(=CNc2cccc(NC(=O)CN3CCN(c4cccc(OC)c4)CC3)n2)c(=O)n1CC.

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

The InChIKey is ANEKJUCACYKMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S/c1-4-31-27(39)22(17-30)29-37(5-2)28(40)23(42-29)18-32-24-10-7-11-25(33-24)34-26(38)19-35-12-14-36(15-13-35)20-8-6-9-21(16-20)41-3/h6-11,16,18H,4-5,12-15,19H2,1-3H3,(H,31,39)(H2,32,33,34,38).

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

2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 590.71 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-ethyl-2-[3-ethyl-5-[[[6-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 70918657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).