3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

C14H20N2O2S — CID 106433005

IUPAC3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(C)(C2CC2)NC(=O)C1C
InChIInChI=1S/C14H20N2O2S/c1-4-8-19-9-7-16-10(2)12(17)15-14(3,13(16)18)11-5-6-11/h1,10-11H,5-9H2,2-3H3,(H,15,17)
InChIKeyACEXOJZLZXOIDB-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.87
Rot. Bonds5

About 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106433005) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
PubChem CID106433005
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)C(C)(C2CC2)NC(=O)C1C
InChIInChI=1S/C14H20N2O2S/c1-4-8-19-9-7-16-10(2)12(17)15-14(3,13(16)18)11-5-6-11/h1,10-11H,5-9H2,2-3H3,(H,15,17)
InChIKeyACEXOJZLZXOIDB-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.87
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'}

Analyze 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione with MolForge

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Related Compounds

1-(cyclopentylmethyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64887277
3-cyclopropyl-1-[3-(2-methoxyethoxy)propyl]-3,6-dimethylpiperazine-2,5-dione
CID 103414802
3-cyclopropyl-3,6-dimethyl-1-(2-thiophen-3-ylethyl)piperazine-2,5-dione
CID 64886515
1-(3-chloro-2-methylprop-2-enyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 106440757
3-cyclopropyl-3,6-dimethyl-1-(2-pyridin-3-ylethyl)piperazine-2,5-dione
CID 64963504
3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80587066
3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
CID 80613039
3-cyclopropyl-1-(3-ethylpentan-3-yl)-3,6-dimethylpiperazine-2,5-dione
CID 65043459
3-cyclopropyl-3,6-dimethyl-1-(oxan-3-ylmethyl)piperazine-2,5-dione
CID 64967746
3-cyclopropyl-1-(2-ethylhexyl)-3,6-dimethylpiperazine-2,5-dione
CID 64885751
3-cyclopropyl-3,6-dimethyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64886897
3-cyclopropyl-3,6-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)piperazine-2,5-dione
CID 106409392

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (CID 106433005) is 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is C#CCSCCN1C(=O)C(C)(C2CC2)NC(=O)C1C.
What is the InChIKey of 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is ACEXOJZLZXOIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-8-19-9-7-16-10(2)12(17)15-14(3,13(16)18)11-5-6-11/h1,10-11H,5-9H2,2-3H3,(H,15,17).
What are the key properties of 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 280.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3,6-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106433005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).