3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione

C12H17N3O2S — CID 64970556

IUPAC3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
SMILESCCC1NC(=O)CN(CCc2nc(C)cs2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-3-9-12(17)15(6-10(16)14-9)5-4-11-13-8(2)7-18-11/h7,9H,3-6H2,1-2H3,(H,14,16)
InChIKeyVNRCYXDQLXUWNR-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.73
Rot. Bonds4

About 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione

3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione (PubChem CID 64970556) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
PubChem CID64970556
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
SMILESCCC1NC(=O)CN(CCc2nc(C)cs2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-3-9-12(17)15(6-10(16)14-9)5-4-11-13-8(2)7-18-11/h7,9H,3-6H2,1-2H3,(H,14,16)
InChIKeyVNRCYXDQLXUWNR-UHFFFAOYSA-N
XLogP0.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione (CID 64970556) is 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione is CCC1NC(=O)CN(CCc2nc(C)cs2)C1=O.
What is the InChIKey of 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione?
The InChIKey is VNRCYXDQLXUWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-9-12(17)15(6-10(16)14-9)5-4-11-13-8(2)7-18-11/h7,9H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione?
3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione has a molecular weight of 267.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 64970556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).