4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C28H26N4O3S — CID 139476607

IUPAC4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESC#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C28H26N4O3S/c1-3-13-31(2)14-4-15-36(34,35)32-20-26(16-22-5-9-24(18-29)10-6-22)28(33)27(21-32)17-23-7-11-25(19-30)12-8-23/h1,5-12,16-17H,4,13-15,20-21H2,2H3/b26-16+,27-17+
InChIKeyYFVWWBOFOSJGII-CTVDDJEBSA-N
MW498.61 g/mol
LogP3.07
Rot. Bonds8

About 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139476607) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139476607
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESC#CCN(C)CCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C28H26N4O3S/c1-3-13-31(2)14-4-15-36(34,35)32-20-26(16-22-5-9-24(18-29)10-6-22)28(33)27(21-32)17-23-7-11-25(19-30)12-8-23/h1,5-12,16-17H,4,13-15,20-21H2,2H3/b26-16+,27-17+
InChIKeyYFVWWBOFOSJGII-CTVDDJEBSA-N
XLogP3.07
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-{[5-(4-Cyanobenzylidene)-1-methyl-4-oxo-3-piperidinylidene]methyl}benzonitrile
CID 27112121
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371902
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371905
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371941
(3Z,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139372004
(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378352
(3E,5E)-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
CID 139477584
(3E,5E)-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]piperidin-4-one
CID 159576664
4-[[5-[(4-Cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 174903122
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139476607) is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is C#CCN(C)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)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is YFVWWBOFOSJGII-CTVDDJEBSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-13-31(2)14-4-15-36(34,35)32-20-26(16-22-5-9-24(18-29)10-6-22)28(33)27(21-32)17-23-7-11-25(19-30)12-8-23/h1,5-12,16-17H,4,13-15,20-21H2,2H3/b26-16+,27-17+.
What are the key properties of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 498.61 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 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-[3-[methyl(prop-2-ynyl)amino]propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139476607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).