6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

C14H22N2O2S — CID 106432992

IUPAC6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(CCC)NC(=O)C1CC
InChIInChI=1S/C14H22N2O2S/c1-4-7-11-14(18)16(8-10-19-9-5-2)12(6-3)13(17)15-11/h2,11-12H,4,6-10H2,1,3H3,(H,15,17)
InChIKeyJPXFFPBUEDETKD-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.26
Rot. Bonds7

About 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106432992) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
PubChem CID106432992
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(CCC)NC(=O)C1CC
InChIInChI=1S/C14H22N2O2S/c1-4-7-11-14(18)16(8-10-19-9-5-2)12(6-3)13(17)15-11/h2,11-12H,4,6-10H2,1,3H3,(H,15,17)
InChIKeyJPXFFPBUEDETKD-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (CID 106432992) is 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is C#CCSCCN1C(=O)C(CCC)NC(=O)C1CC.
What is the InChIKey of 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is JPXFFPBUEDETKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-7-11-14(18)16(8-10-19-9-5-2)12(6-3)13(17)15-11/h2,11-12H,4,6-10H2,1,3H3,(H,15,17).
What are the key properties of 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 282.41 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-propyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106432992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).