(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one

C25H27NO4S — CID 127031567

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO4S/c1-30-13-15-31(29)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+
InChIKeyPVHWPMDCBGADMV-LKNRODPVSA-N
MW437.56 g/mol
LogP3.35
Rot. Bonds8

About (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one (PubChem CID 127031567) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
PubChem CID127031567
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO4S/c1-30-13-15-31(29)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+
InChIKeyPVHWPMDCBGADMV-LKNRODPVSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(3E,5E)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 5387998
(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
CID 53239088
(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 53239089
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127032825
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032827
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034271
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032826
[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
CID 127032828
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034019
(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 127034269
Piperidine, 1-[[(diphenylmethyl)sulfinyl]acetyl]-
CID 5156544

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one (CID 127031567) is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one is COCCS(=O)CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one?
The InChIKey is PVHWPMDCBGADMV-LKNRODPVSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-30-13-15-31(29)14-12-24(27)26-18-22(16-20-8-4-2-5-9-20)25(28)23(19-26)17-21-10-6-3-7-11-21/h2-11,16-17H,12-15,18-19H2,1H3/b22-16+,23-17+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one has a molecular weight of 437.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 127031567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).