3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione

C16H24N2O2S — CID 64901898

IUPAC3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1Cc1cccs1
InChIInChI=1S/C16H24N2O2S/c1-6-16(5)14(20)17-12(15(2,3)4)13(19)18(16)10-11-8-7-9-21-11/h7-9,12H,6,10H2,1-5H3,(H,17,20)
InChIKeyZKOSAZBIVSANFY-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.79
Rot. Bonds3

About 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione

3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione (PubChem CID 64901898) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
PubChem CID64901898
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1Cc1cccs1
InChIInChI=1S/C16H24N2O2S/c1-6-16(5)14(20)17-12(15(2,3)4)13(19)18(16)10-11-8-7-9-21-11/h7-9,12H,6,10H2,1-5H3,(H,17,20)
InChIKeyZKOSAZBIVSANFY-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione (CID 64901898) is 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione is CCC1(C)C(=O)NC(C(C)(C)C)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is ZKOSAZBIVSANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-6-16(5)14(20)17-12(15(2,3)4)13(19)18(16)10-11-8-7-9-21-11/h7-9,12H,6,10H2,1-5H3,(H,17,20).
What are the key properties of 3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione?
3-tert-butyl-6-ethyl-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 308.45 g/mol, XLogP of 2.79, 3 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-6-methyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 64901898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).