4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C24H22N4O3S — CID 139476691

IUPAC4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCNCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H22N4O3S/c1-27-10-11-32(30,31)28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12-13,27H,10-11,16-17H2,1H3/b22-12+,23-13+
InChIKeyADAYXAZMRJOEHH-FWSOMWAYSA-N
MW446.53 g/mol
LogP2.33
Rot. Bonds6

About 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139476691) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139476691
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCNCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C24H22N4O3S/c1-27-10-11-32(30,31)28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12-13,27H,10-11,16-17H2,1H3/b22-12+,23-13+
InChIKeyADAYXAZMRJOEHH-FWSOMWAYSA-N
XLogP2.33
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

Analyze 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 102054281
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476607
N-[(2E,4E)-2,4-bis[(4-cyanophenyl)methylidene]-3-oxohexyl]-2-(methylamino)ethanesulfonamide
CID 139476608
N-[(2E,4E)-2-[(4-cyanophenyl)methylidene]-4-ethyl-6-methylidene-3-oxoocta-4,7-dienyl]-2-(dimethylamino)ethanesulfonamide
CID 139476615
4-[(E)-[(5E)-1-[3-(dimethylamino)propylsulfonyl]-5-(2-methylidenebut-3-enylidene)-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476618
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476669
4-[(E)-[(5E)-1-[3-[3-azidopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476670
4-[[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-yl]methyl]benzonitrile
CID 139476679
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476685
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139476692
4-[(E)-[(5E)-1-(2-chloroethylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477309
4-[(E)-[(5E)-1-(3-chloropropylsulfonyl)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 139477317

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139476691) is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is CNCCS(=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)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is ADAYXAZMRJOEHH-FWSOMWAYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-27-10-11-32(30,31)28-16-22(12-18-2-6-20(14-25)7-3-18)24(29)23(17-28)13-19-4-8-21(15-26)9-5-19/h2-9,12-13,27H,10-11,16-17H2,1H3/b22-12+,23-13+.
What are the key properties of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 446.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[2-(methylamino)ethylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139476691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).