(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride

C22H24ClNOS2 — CID 54602249

IUPAC(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCSc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1.Cl
InChIInChI=1S/C22H23NOS2.ClH/c1-23-14-18(12-16-4-8-20(25-2)9-5-16)22(24)19(15-23)13-17-6-10-21(26-3)11-7-17;/h4-13H,14-15H2,1-3H3;1H/b18-12+,19-13+;
InChIKeyJQSQUUHICWNTBI-VIWUVAGBSA-N
MW418.03 g/mol
LogP5.53
Rot. Bonds4

About (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride

(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride (PubChem CID 54602249) has the molecular formula C22H24ClNOS2 and a molecular weight of 418.03 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
PubChem CID54602249
Molecular FormulaC22H24ClNOS2
Molecular Weight418.03 g/mol
Exact Mass417.10
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCSc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1.Cl
InChIInChI=1S/C22H23NOS2.ClH/c1-23-14-18(12-16-4-8-20(25-2)9-5-16)22(24)19(15-23)13-17-6-10-21(26-3)11-7-17;/h4-13H,14-15H2,1-3H3;1H/b18-12+,19-13+;
InChIKeyJQSQUUHICWNTBI-VIWUVAGBSA-N
XLogP5.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride (CID 54602249) is (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride is CSc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1.Cl.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride?
The InChIKey is JQSQUUHICWNTBI-VIWUVAGBSA-N. The full InChI is InChI=1S/C22H23NOS2.ClH/c1-23-14-18(12-16-4-8-20(25-2)9-5-16)22(24)19(15-23)13-17-6-10-21(26-3)11-7-17;/h4-13H,14-15H2,1-3H3;1H/b18-12+,19-13+;.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride?
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride has a molecular weight of 418.03 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride is sourced from PubChem (CID 54602249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).