1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

C17H24FNO2S — CID 50971180

IUPAC1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCCOC1CCN(C(=O)CCSCc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO2S/c1-2-21-16-7-10-19(11-8-16)17(20)9-12-22-13-14-3-5-15(18)6-4-14/h3-6,16H,2,7-13H2,1H3
InChIKeyVSFIJDRFWYYTDM-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.48
Rot. Bonds7

About 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one

1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 50971180) has the molecular formula C17H24FNO2S and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID50971180
Molecular FormulaC17H24FNO2S
Molecular Weight325.45 g/mol
Exact Mass325.15
IUPAC Name1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
SMILESCCOC1CCN(C(=O)CCSCc2ccc(F)cc2)CC1
InChIInChI=1S/C17H24FNO2S/c1-2-21-16-7-10-19(11-8-16)17(20)9-12-22-13-14-3-5-15(18)6-4-14/h3-6,16H,2,7-13H2,1H3
InChIKeyVSFIJDRFWYYTDM-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one (CID 50971180) is 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is CCOC1CCN(C(=O)CCSCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is VSFIJDRFWYYTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2S/c1-2-21-16-7-10-19(11-8-16)17(20)9-12-22-13-14-3-5-15(18)6-4-14/h3-6,16H,2,7-13H2,1H3.
What are the key properties of 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one?
1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 325.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 50971180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).