3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

C14H22N2O2S — CID 80587066

IUPAC3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCS1
InChIInChI=1S/C14H22N2O2S/c1-9-12(17)15-14(2,10-5-6-10)13(18)16(9)8-11-4-3-7-19-11/h9-11H,3-8H2,1-2H3,(H,15,17)
InChIKeyBSVMFVWGBRWBHA-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.40
Rot. Bonds3

About 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione

3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (PubChem CID 80587066) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
PubChem CID80587066
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCS1
InChIInChI=1S/C14H22N2O2S/c1-9-12(17)15-14(2,10-5-6-10)13(18)16(9)8-11-4-3-7-19-11/h9-11H,3-8H2,1-2H3,(H,15,17)
InChIKeyBSVMFVWGBRWBHA-UHFFFAOYSA-N
XLogP1.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione (CID 80587066) is 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione is CC1C(=O)NC(C)(C2CC2)C(=O)N1CC1CCCS1.
What is the InChIKey of 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is BSVMFVWGBRWBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-12(17)15-14(2,10-5-6-10)13(18)16(9)8-11-4-3-7-19-11/h9-11H,3-8H2,1-2H3,(H,15,17).
What are the key properties of 3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione?
3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 282.41 g/mol, XLogP of 1.40, 3 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-(thiolan-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 80587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).