3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione

C16H28N2O2S — CID 106432930

IUPAC3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
SMILESC=CCSCCN1C(=O)C(CC(C)C)NC(=O)C1C(C)C
InChIInChI=1S/C16H28N2O2S/c1-6-8-21-9-7-18-14(12(4)5)15(19)17-13(16(18)20)10-11(2)3/h6,11-14H,1,7-10H2,2-5H3,(H,17,19)
InChIKeyRGJGUVGQMPJBGY-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.30
Rot. Bonds8

About 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione

3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106432930) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
PubChem CID106432930
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
SMILESC=CCSCCN1C(=O)C(CC(C)C)NC(=O)C1C(C)C
InChIInChI=1S/C16H28N2O2S/c1-6-8-21-9-7-18-14(12(4)5)15(19)17-13(16(18)20)10-11(2)3/h6,11-14H,1,7-10H2,2-5H3,(H,17,19)
InChIKeyRGJGUVGQMPJBGY-UHFFFAOYSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione with MolForge

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Related Compounds

1-(2-ethoxyethyl)-3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64903642
6-methyl-1,3-bis(2-methylpropyl)piperazine-2,5-dione
CID 64900761
6-butan-2-yl-1-(3-methylbutyl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64900962
1-(2-but-3-enoxyethyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 106409840
1-but-3-enyl-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 113466183
1-(2-but-3-enoxyethyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
CID 106409860
3-ethyl-1-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901263
1,3,6-tris(2-methylpropyl)piperazine-2,5-dione
CID 64902684
3-(2-methylpropyl)-1-(1,2,4-oxadiazol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 106409462
1-(3-methylbutyl)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64902109
3-ethyl-6-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64901074
1-(3-methylbutyl)-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 64872808

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione (CID 106432930) is 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione is C=CCSCCN1C(=O)C(CC(C)C)NC(=O)C1C(C)C.
What is the InChIKey of 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is RGJGUVGQMPJBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-6-8-21-9-7-18-14(12(4)5)15(19)17-13(16(18)20)10-11(2)3/h6,11-14H,1,7-10H2,2-5H3,(H,17,19).
What are the key properties of 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 312.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-6-propan-2-yl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106432930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).