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

C15H24N2O2S — CID 106433086

IUPAC3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(C(C)(C)C)NC(=O)C1CC
InChIInChI=1S/C15H24N2O2S/c1-6-9-20-10-8-17-11(7-2)13(18)16-12(14(17)19)15(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,16,18)
InChIKeyHPKRXWKNBBZSHN-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.50
Rot. Bonds5

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

3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106433086) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
PubChem CID106433086
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(C(C)(C)C)NC(=O)C1CC
InChIInChI=1S/C15H24N2O2S/c1-6-9-20-10-8-17-11(7-2)13(18)16-12(14(17)19)15(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,16,18)
InChIKeyHPKRXWKNBBZSHN-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.50
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 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (CID 106433086) is 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is C#CCSCCN1C(=O)C(C(C)(C)C)NC(=O)C1CC.
What is the InChIKey of 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is HPKRXWKNBBZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-6-9-20-10-8-17-11(7-2)13(18)16-12(14(17)19)15(3,4)5/h1,11-12H,7-10H2,2-5H3,(H,16,18).
What are the key properties of 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 296.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106433086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).