1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide

C18H25FN2O2S — CID 45203445

IUPAC1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide
SMILESCSCCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O2S/c1-24-11-3-9-20-18(23)15-6-7-17(22)21(13-15)10-8-14-4-2-5-16(19)12-14/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,20,23)
InChIKeyMJWRMIAPCUPWNX-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide

1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide (PubChem CID 45203445) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide
PubChem CID45203445
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide
SMILESCSCCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O2S/c1-24-11-3-9-20-18(23)15-6-7-17(22)21(13-15)10-8-14-4-2-5-16(19)12-14/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,20,23)
InChIKeyMJWRMIAPCUPWNX-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide (CID 45203445) is 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide is CSCCCNC(=O)C1CCC(=O)N(CCc2cccc(F)c2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is MJWRMIAPCUPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-24-11-3-9-20-18(23)15-6-7-17(22)21(13-15)10-8-14-4-2-5-16(19)12-14/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,20,23).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide?
1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-N-(3-methylsulfanylpropyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 45203445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).