2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one

C13H15N3O2S — CID 67813078

IUPAC2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
SMILESO=C(Cn1sc2ccccc2c1=O)N1CCNCC1
InChIInChI=1S/C13H15N3O2S/c17-12(15-7-5-14-6-8-15)9-16-13(18)10-3-1-2-4-11(10)19-16/h1-4,14H,5-9H2
InChIKeyXKMKJBJSOINLRY-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.49
Rot. Bonds2

About 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one

2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one (PubChem CID 67813078) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
PubChem CID67813078
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
SMILESO=C(Cn1sc2ccccc2c1=O)N1CCNCC1
InChIInChI=1S/C13H15N3O2S/c17-12(15-7-5-14-6-8-15)9-16-13(18)10-3-1-2-4-11(10)19-16/h1-4,14H,5-9H2
InChIKeyXKMKJBJSOINLRY-UHFFFAOYSA-N
XLogP0.49
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-piperazin-1-ylpropyl)-1,2-benzothiazol-3-one
CID 81434677
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
CID 138578978
2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
2-[2-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,2-benzothiazol-3-one
CID 166386856
(5R)-3-methyl-9-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 97273752
2-(benzotriazol-2-yl)-1-piperazin-1-ylethanone
CID 83968777
N-(3-hydroxy-5,7-dimethyl-1-adamantyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 118090902
N-(2-hydroxyphenyl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 52900723
2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,2-benzothiazol-3-one
CID 172877101
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
CID 123204519

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one (CID 67813078) is 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one is O=C(Cn1sc2ccccc2c1=O)N1CCNCC1.
What is the InChIKey of 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one?
The InChIKey is XKMKJBJSOINLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-12(15-7-5-14-6-8-15)9-16-13(18)10-3-1-2-4-11(10)19-16/h1-4,14H,5-9H2.
What are the key properties of 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one?
2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one has a molecular weight of 277.35 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 67813078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).