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

C25H27NO3S — CID 127034019

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO3S/c1-29-13-15-30-14-12-24(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+
InChIKeyPVKSEIZNUFXSSR-LKNRODPVSA-N
MW421.56 g/mol
LogP4.33
Rot. Bonds8

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

(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 127034019) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID127034019
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C25H27NO3S/c1-29-13-15-30-14-12-24(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+
InChIKeyPVKSEIZNUFXSSR-LKNRODPVSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.33
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-dibenzylidene-1-prop-2-enoylpiperidin-4-one
CID 5351364
1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl-methylene)-, ethyl ester
CID 5388001
(3E,5E)-3,5-Bis[(4-methylphenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
CID 24796898
(3E,5E)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 5387998
(3Z,5Z)-1-acryloyl-3,5-dibenzal-4-piperidone
CID 45280982
CID 45281159
CID 45281159
4-Piperidinone,5-bis-(phenylmethylene)-, monohydrochloride
CID 45281160
[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide
CID 45281162
(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
3,5-Bis((e)-4-chlorobenzylidene)-1-(3-((2-hydroxyethyl)thio)propanoyl)piperidin-4-one
CID 53239304
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127031567

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one (CID 127034019) is (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one is COCCSCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is PVKSEIZNUFXSSR-LKNRODPVSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-29-13-15-30-14-12-24(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-methoxyethylsulfanyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 421.56 g/mol, XLogP of 4.33, 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-methoxyethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 127034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).