1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

C21H23FN2O2S — CID 24791414

IUPAC1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H23FN2O2S/c1-27-19-8-5-15(6-9-19)12-23-21(26)17-7-10-20(25)24(14-17)13-16-3-2-4-18(22)11-16/h2-6,8-9,11,17H,7,10,12-14H2,1H3,(H,23,26)
InChIKeyBMEJILNBJZFVAC-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.60
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide

1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 24791414) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID24791414
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1
InChIInChI=1S/C21H23FN2O2S/c1-27-19-8-5-15(6-9-19)12-23-21(26)17-7-10-20(25)24(14-17)13-16-3-2-4-18(22)11-16/h2-6,8-9,11,17H,7,10,12-14H2,1H3,(H,23,26)
InChIKeyBMEJILNBJZFVAC-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide (CID 24791414) is 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is CSc1ccc(CNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is BMEJILNBJZFVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-27-19-8-5-15(6-9-19)12-23-21(26)17-7-10-20(25)24(14-17)13-16-3-2-4-18(22)11-16/h2-6,8-9,11,17H,7,10,12-14H2,1H3,(H,23,26).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide?
1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 386.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 24791414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).