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

C27H31NO3S — CID 127034269

IUPAC(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIInChI=1S/C27H31NO3S/c1-20-4-8-22(9-5-20)16-24-18-28(26(29)12-14-32-15-13-31-3)19-25(27(24)30)17-23-10-6-21(2)7-11-23/h4-11,16-17H,12-15,18-19H2,1-3H3/b24-16+,25-17+
InChIKeyFTZMBBCIZZSTQV-MUPYBJATSA-N
MW449.62 g/mol
LogP4.95
Rot. Bonds8

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

(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 127034269) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID127034269
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Name(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCOCCSCCC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
InChIInChI=1S/C27H31NO3S/c1-20-4-8-22(9-5-20)16-24-18-28(26(29)12-14-32-15-13-31-3)19-25(27(24)30)17-23-10-6-21(2)7-11-23/h4-11,16-17H,12-15,18-19H2,1-3H3/b24-16+,25-17+
InChIKeyFTZMBBCIZZSTQV-MUPYBJATSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.95
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
(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-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127031567
(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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 127034269) is (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is COCCSCCC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1.
What is the InChIKey of (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is FTZMBBCIZZSTQV-MUPYBJATSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-20-4-8-22(9-5-20)16-24-18-28(26(29)12-14-32-15-13-31-3)19-25(27(24)30)17-23-10-6-21(2)7-11-23/h4-11,16-17H,12-15,18-19H2,1-3H3/b24-16+,25-17+.
What are the key properties of (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 449.62 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 127034269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).