1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione

C14H15N3O2S — CID 107806707

IUPAC1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1ccc2ncsc2c1
InChIInChI=1S/C14H15N3O2S/c1-8-12(18)16-14(2,3)13(19)17(8)9-4-5-10-11(6-9)20-7-15-10/h4-8H,1-3H3,(H,16,18)
InChIKeyZVHHAYZKHQENRK-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.93
Rot. Bonds1

About 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione

1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione (PubChem CID 107806707) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
PubChem CID107806707
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C)(C)C(=O)N1c1ccc2ncsc2c1
InChIInChI=1S/C14H15N3O2S/c1-8-12(18)16-14(2,3)13(19)17(8)9-4-5-10-11(6-9)20-7-15-10/h4-8H,1-3H3,(H,16,18)
InChIKeyZVHHAYZKHQENRK-UHFFFAOYSA-N
XLogP1.93
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-6-yl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 107802173
1-(1,3-benzothiazol-6-yl)-4-methylimidazolidin-2-one
CID 59636211
1-(4-bromo-2-chlorophenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64963404
1-(1,3-benzothiazol-6-yl)-3-ethylpiperazine-2,5-dione
CID 107806702
3-(1,3-benzothiazol-6-yl)-6-chloro-1H-pyrimidine-2,4-dione
CID 114002839
1-(3-bromo-4-methylphenyl)-3-cyclopropyl-3,6-dimethylpiperazine-2,5-dione
CID 64970664
1-(2-bromo-5-chloro-4-methylphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 104725441
1-(2-methoxy-5-methylphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64956788
2-(1,3-benzothiazol-6-yl)triazol-4-amine
CID 107806802
3-(1,3-benzothiazol-6-yl)-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 107802192
(4R,5S,7R)-2-(1,3-benzothiazol-6-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90733220
1-(3,4-dimethylphenyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64958635

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione (CID 107806707) is 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione is CC1C(=O)NC(C)(C)C(=O)N1c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione?
The InChIKey is ZVHHAYZKHQENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-12(18)16-14(2,3)13(19)17(8)9-4-5-10-11(6-9)20-7-15-10/h4-8H,1-3H3,(H,16,18).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione?
1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione has a molecular weight of 289.36 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3,3,6-trimethylpiperazine-2,5-dione is sourced from PubChem (CID 107806707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).