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

C27H28N4O3S — CID 139476692

IUPAC4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(C)CCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H28N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15-16H,3-4,13-14,19-20H2,1-2H3/b25-15+,26-16+
InChIKeyNGXDKHFPWFJINA-RYQLWAFASA-N
MW488.61 g/mol
LogP3.45
Rot. Bonds8

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

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 139476692) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID139476692
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESCN(C)CCCCS(=O)(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1
InChIInChI=1S/C27H28N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15-16H,3-4,13-14,19-20H2,1-2H3/b25-15+,26-16+
InChIKeyNGXDKHFPWFJINA-RYQLWAFASA-N
XLogP3.45
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.45
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145963528
4-[(E)-[(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145951729
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961855
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)-1-[3-(dimethylamino)propylsulfonyl]-3,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 139476604
(3E,5E)-1-[3-(dimethylamino)propylsulfonyl]-3-[(4-fluoro-3-methylphenyl)methylidene]-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 158305862

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 139476692) is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is CN(C)CCCCS(=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-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is NGXDKHFPWFJINA-RYQLWAFASA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-30(2)13-3-4-14-35(33,34)31-19-25(15-21-5-9-23(17-28)10-6-21)27(32)26(20-31)16-22-7-11-24(18-29)12-8-22/h5-12,15-16H,3-4,13-14,19-20H2,1-2H3/b25-15+,26-16+.
What are the key properties of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 488.61 g/mol, XLogP of 3.45, 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-[4-(dimethylamino)butylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 139476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).