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

C26H26N4O3S — CID 171323433

IUPAC4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1CC(=Cc2ccc(C#N)cc2)C(=O)C(=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3
InChIKeyACOAFAKBTXAOQG-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.06
Rot. Bonds7

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

4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 171323433) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID171323433
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(C)CCCS(=O)(=O)N1CC(=Cc2ccc(C#N)cc2)C(=O)C(=Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3
InChIKeyACOAFAKBTXAOQG-UHFFFAOYSA-N
XLogP3.06
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 171323433) is 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is CN(C)CCCS(=O)(=O)N1CC(=Cc2ccc(C#N)cc2)C(=O)C(=Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is ACOAFAKBTXAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-29(2)12-3-13-34(32,33)30-18-24(14-20-4-8-22(16-27)9-5-20)26(31)25(19-30)15-21-6-10-23(17-28)11-7-21/h4-11,14-15H,3,12-13,18-19H2,1-2H3.
What are the key properties of 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 474.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 171323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).