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

C26H29NO3S — CID 53239089

IUPAC(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C(=O)CCSCCO)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO3S/c1-19-3-7-21(8-4-19)15-23-17-27(25(29)11-13-31-14-12-28)18-24(26(23)30)16-22-9-5-20(2)6-10-22/h3-10,15-16,28H,11-14,17-18H2,1-2H3/b23-15+,24-16+
InChIKeyOBTRWMUWDBTAJZ-DFEHQXHXSA-N
MW435.59 g/mol
LogP4.30
Rot. Bonds7

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

(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 53239089) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID53239089
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C(=O)CCSCCO)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H29NO3S/c1-19-3-7-21(8-4-19)15-23-17-27(25(29)11-13-31-14-12-28)18-24(26(23)30)16-22-9-5-20(2)6-10-22/h3-10,15-16,28H,11-14,17-18H2,1-2H3/b23-15+,24-16+
InChIKeyOBTRWMUWDBTAJZ-DFEHQXHXSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.30
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)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 53239089) is (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(C(=O)CCSCCO)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is OBTRWMUWDBTAJZ-DFEHQXHXSA-N. The full InChI is InChI=1S/C26H29NO3S/c1-19-3-7-21(8-4-19)15-23-17-27(25(29)11-13-31-14-12-28)18-24(26(23)30)16-22-9-5-20(2)6-10-22/h3-10,15-16,28H,11-14,17-18H2,1-2H3/b23-15+,24-16+.
What are the key properties of (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 435.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 53239089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).