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

C24H25NO3S — CID 53239088

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCO)C/C1=C\c1ccccc1
InChIInChI=1S/C24H25NO3S/c26-12-14-29-13-11-23(27)25-17-21(15-19-7-3-1-4-8-19)24(28)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16,26H,11-14,17-18H2/b21-15+,22-16+
InChIKeyDHSYMQQHAMVURB-YHARCJFQSA-N
MW407.54 g/mol
LogP3.68
Rot. Bonds7

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

(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (PubChem CID 53239088) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
PubChem CID53239088
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCO)C/C1=C\c1ccccc1
InChIInChI=1S/C24H25NO3S/c26-12-14-29-13-11-23(27)25-17-21(15-19-7-3-1-4-8-19)24(28)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16,26H,11-14,17-18H2/b21-15+,22-16+
InChIKeyDHSYMQQHAMVURB-YHARCJFQSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one (CID 53239088) is (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is O=C1/C(=C/c2ccccc2)CN(C(=O)CCSCCO)C/C1=C\c1ccccc1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
The InChIKey is DHSYMQQHAMVURB-YHARCJFQSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-12-14-29-13-11-23(27)25-17-21(15-19-7-3-1-4-8-19)24(28)22(18-25)16-20-9-5-2-6-10-20/h1-10,15-16,26H,11-14,17-18H2/b21-15+,22-16+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one has a molecular weight of 407.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 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-hydroxyethylsulfanyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 53239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).