3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

C12H17N3O2S — CID 64971074

IUPAC3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(Cc2cscn2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-4-12(3)11(17)15(8(2)10(16)14-12)5-9-6-18-7-13-9/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyJZFQPINSXADLGN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.16
Rot. Bonds3

About 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (PubChem CID 64971074) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
PubChem CID64971074
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(Cc2cscn2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-4-12(3)11(17)15(8(2)10(16)14-12)5-9-6-18-7-13-9/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyJZFQPINSXADLGN-UHFFFAOYSA-N
XLogP1.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethylbutyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64887569
3-ethyl-3,6-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 114957745
1-(2,2-dimethylpropyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64963887
1-[(2,5-difluorophenyl)methyl]-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64885468
3-ethyl-3,6-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]piperazine-2,5-dione
CID 64886998
3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 105375790
3-ethyl-3,6-dimethyl-1-(2-methylbutyl)piperazine-2,5-dione
CID 64885851
3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160161
1-(cyclobutylmethyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64960278
3-ethyl-3,6-dimethyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971349
3-ethyl-3-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64970930
6-ethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
CID 64971193

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (CID 64971074) is 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(Cc2cscn2)C1=O.
What is the InChIKey of 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is JZFQPINSXADLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-12(3)11(17)15(8(2)10(16)14-12)5-9-6-18-7-13-9/h6-8H,4-5H2,1-3H3,(H,14,16).
What are the key properties of 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 267.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-1-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 64971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).