1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione

C15H19FN2O3S — CID 22263664

IUPAC1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(CSCCO)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H19FN2O3S/c1-10-15(21)18(8-11-2-4-12(16)5-3-11)13(14(20)17-10)9-22-7-6-19/h2-5,10,13,19H,6-9H2,1H3,(H,17,20)
InChIKeyUUZKPQORSVJNEX-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.77
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione

1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione (PubChem CID 22263664) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
PubChem CID22263664
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)C(CSCCO)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H19FN2O3S/c1-10-15(21)18(8-11-2-4-12(16)5-3-11)13(14(20)17-10)9-22-7-6-19/h2-5,10,13,19H,6-9H2,1H3,(H,17,20)
InChIKeyUUZKPQORSVJNEX-UHFFFAOYSA-N
XLogP0.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 3640249
(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
CID 25134251
(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
CID 25134252
5-Oxo-tetrahydro-thiophene-3-carboxylic acid cyclohexylcarbamoylmethyl-(4-fluoro-benzyl)-amide
CID 3219503
N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-(L-methionyl)piperidine-4-carboxamide
CID 16402081
N-{(2S)-1-[(2-fluorobenzyl)amino]-3-methyl-1-oxobutan-2-yl}-1-(L-methionyl)piperidine-4-carboxamide
CID 16402898
2-(3,5-dioxothiomorpholino)-N-(4-fluorobenzyl)acetamide
CID 2148177
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3344552
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 4139193
(4S)-2-(4-fluorophenyl)-N-octadecyl-1,3-thiazolidine-4-carboxamide
CID 44399918
N-benzyl-3-methyl-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxamide
CID 53383027
N-benzyl-3-methyl-4-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 53383029

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione (CID 22263664) is 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione is CC1NC(=O)C(CSCCO)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is UUZKPQORSVJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-10-15(21)18(8-11-2-4-12(16)5-3-11)13(14(20)17-10)9-22-7-6-19/h2-5,10,13,19H,6-9H2,1H3,(H,17,20).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione has a molecular weight of 326.39 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 22263664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).