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

C15H19FN2O3S — CID 57100090

IUPAC(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@H](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)/t10-,13-/m0/s1
InChIKeyUUZKPQORSVJNEX-GWCFXTLKSA-N
MW326.39 g/mol
LogP0.77
Rot. Bonds6

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

(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione (PubChem CID 57100090) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
PubChem CID57100090
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name(3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione
SMILESC[C@@H]1NC(=O)[C@H](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)/t10-,13-/m0/s1
InChIKeyUUZKPQORSVJNEX-GWCFXTLKSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione (CID 57100090) is (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione is C[C@@H]1NC(=O)[C@H](CSCCO)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
The InChIKey is UUZKPQORSVJNEX-GWCFXTLKSA-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)/t10-,13-/m0/s1.
What are the key properties of (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione?
(3S,6R)-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 (3S,6R)-1-[(4-fluorophenyl)methyl]-6-(2-hydroxyethylsulfanylmethyl)-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 57100090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).