4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one

C13H15FN2O2S — CID 31095102

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSCc2ccc(F)cc2)CCN1
InChIInChI=1S/C13H15FN2O2S/c14-11-3-1-10(2-4-11)8-19-9-13(18)16-6-5-15-12(17)7-16/h1-4H,5-9H2,(H,15,17)
InChIKeyAGINEGREICJINQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.02
Rot. Bonds4

About 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one

4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one (PubChem CID 31095102) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one
PubChem CID31095102
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one
SMILESO=C1CN(C(=O)CSCc2ccc(F)cc2)CCN1
InChIInChI=1S/C13H15FN2O2S/c14-11-3-1-10(2-4-11)8-19-9-13(18)16-6-5-15-12(17)7-16/h1-4H,5-9H2,(H,15,17)
InChIKeyAGINEGREICJINQ-UHFFFAOYSA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one (CID 31095102) is 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one is O=C1CN(C(=O)CSCc2ccc(F)cc2)CCN1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one?
The InChIKey is AGINEGREICJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-11-3-1-10(2-4-11)8-19-9-13(18)16-6-5-15-12(17)7-16/h1-4H,5-9H2,(H,15,17).
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one?
4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperazin-2-one is sourced from PubChem (CID 31095102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).