3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione

C15H27N3O2S — CID 106326406

IUPAC3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCN1CCSCC1
InChIInChI=1S/C15H27N3O2S/c1-11-13(19)16-12(15(2,3)4)14(20)18(11)6-5-17-7-9-21-10-8-17/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyVKHYWAOXAQRNCS-UHFFFAOYSA-N
MW313.47 g/mol
LogP0.80
Rot. Bonds3

About 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione

3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione (PubChem CID 106326406) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
PubChem CID106326406
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCN1CCSCC1
InChIInChI=1S/C15H27N3O2S/c1-11-13(19)16-12(15(2,3)4)14(20)18(11)6-5-17-7-9-21-10-8-17/h11-12H,5-10H2,1-4H3,(H,16,19)
InChIKeyVKHYWAOXAQRNCS-UHFFFAOYSA-N
XLogP0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-6-methyl-1-(3-methylbutyl)piperazine-2,5-dione
CID 64900734
3-tert-butyl-6-methyl-1-octylpiperazine-2,5-dione
CID 64902838
3-tert-butyl-6-methyl-1-(2-methylsulfonylethyl)piperazine-2,5-dione
CID 64900733
3-tert-butyl-6-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586968
3-tert-butyl-6-methyl-1-(3-methylsulfonylpropyl)piperazine-2,5-dione
CID 64902646
3-tert-butyl-6-methyl-1-(2-propoxyethyl)piperazine-2,5-dione
CID 106459018
3-tert-butyl-1,6-dimethylpiperazine-2,5-dione
CID 64902648
3-tert-butyl-6-methyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971337
8-methyl-9-(2-thiomorpholin-4-ylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 106326405
3-tert-butyl-6-methyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]piperazine-2,5-dione
CID 106409620
3-tert-butyl-1-[(4-chlorophenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64902457
5-methyl-2-propyl-3-(2-thiomorpholin-4-ylethyl)imidazolidin-4-one
CID 106327052

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione (CID 106326406) is 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1CCN1CCSCC1.
What is the InChIKey of 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
The InChIKey is VKHYWAOXAQRNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-11-13(19)16-12(15(2,3)4)14(20)18(11)6-5-17-7-9-21-10-8-17/h11-12H,5-10H2,1-4H3,(H,16,19).
What are the key properties of 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione?
3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione has a molecular weight of 313.47 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1-(2-thiomorpholin-4-ylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106326406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).