(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one

C25H31NOS — CID 24874368

IUPAC(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(SCCCCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H31NOS/c27-25(23-10-4-1-5-11-23)17-14-22-12-15-24(16-13-22)28-21-9-3-8-20-26-18-6-2-7-19-26/h1,4-5,10-17H,2-3,6-9,18-21H2/b17-14+
InChIKeyIVSMURHPENQJJU-SAPNQHFASA-N
MW393.60 g/mol
LogP6.33
Rot. Bonds10

About (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one

(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one (PubChem CID 24874368) has the molecular formula C25H31NOS and a molecular weight of 393.60 g/mol. Its IUPAC name is (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one
PubChem CID24874368
Molecular FormulaC25H31NOS
Molecular Weight393.60 g/mol
Exact Mass393.21
IUPAC Name(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(SCCCCCN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H31NOS/c27-25(23-10-4-1-5-11-23)17-14-22-12-15-24(16-13-22)28-21-9-3-8-20-26-18-6-2-7-19-26/h1,4-5,10-17H,2-3,6-9,18-21H2/b17-14+
InChIKeyIVSMURHPENQJJU-SAPNQHFASA-N
XLogP6.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
(E)-3-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-phenylprop-2-en-1-one
CID 101157228
(E)-3-[4-[10-(4-methylpiperidin-1-yl)decoxy]phenyl]-1-phenylprop-2-en-1-one
CID 24874230
3-(4-iodophenyl)-1-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379758
(E)-1-(4-iodophenyl)-3-(4-octylsulfanylphenyl)prop-2-en-1-one
CID 70379432
(E)-1-(3-aminophenyl)-3-(4-pentadecylsulfanylphenyl)prop-2-en-1-one
CID 70379750
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-(4-henicosylsulfanylphenyl)-1-(4-heptoxyphenyl)prop-2-en-1-one
CID 70379754
1-(4-ethylsulfanylphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 67828986
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one (CID 24874368) is (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(SCCCCCN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one?
The InChIKey is IVSMURHPENQJJU-SAPNQHFASA-N. The full InChI is InChI=1S/C25H31NOS/c27-25(23-10-4-1-5-11-23)17-14-22-12-15-24(16-13-22)28-21-9-3-8-20-26-18-6-2-7-19-26/h1,4-5,10-17H,2-3,6-9,18-21H2/b17-14+.
What are the key properties of (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one?
(E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one has a molecular weight of 393.60 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[4-(5-piperidin-1-ylpentylsulfanyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 24874368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).