4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C28H31N5O3S — CID 153340430

About 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 153340430) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
• PubChem CID: 153340430
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
• SMILES: CN(CCCN)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
• InChI: InChI=1S/C28H31N5O3S/c1-32(13-2-12-29)14-3-15-37(35,36)33-20-26(16-22-4-8-24(18-30)9-5-22)28(34)27(21-33)17-23-6-10-25(19-31)11-7-23/h4-11,16-17H,2-3,12-15,20-21,29H2,1H3/b26-16+,27-17+
• InChIKey: UUHCZZBMGISYHE-CTVDDJEBSA-N
• XLogP: 2.78
• TPSA: 131.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The IUPAC name of 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 153340430) is 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is CN(CCCN)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1.

What is the InChIKey of 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

The InChIKey is UUHCZZBMGISYHE-CTVDDJEBSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-32(13-2-12-29)14-3-15-37(35,36)33-20-26(16-22-4-8-24(18-30)9-5-22)28(34)27(21-33)17-23-6-10-25(19-31)11-7-23/h4-11,16-17H,2-3,12-15,20-21,29H2,1H3/b26-16+,27-17+.

What are the key properties of 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?

4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 517.66 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 153340430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).