2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C22H21N3O7S — CID 42901132

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H21N3O7S/c26-20(13-25-21(27)15-5-1-4-8-19(15)33(25,29)30)23-9-11-24(12-10-23)22(28)18-14-31-16-6-2-3-7-17(16)32-18/h1-8,18H,9-14H2
InChIKeyGTXRGPIMZSRUTG-UHFFFAOYSA-N
MW471.49 g/mol
LogP0.34
Rot. Bonds3

About 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 42901132) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID42901132
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H21N3O7S/c26-20(13-25-21(27)15-5-1-4-8-19(15)33(25,29)30)23-9-11-24(12-10-23)22(28)18-14-31-16-6-2-3-7-17(16)32-18/h1-8,18H,9-14H2
InChIKeyGTXRGPIMZSRUTG-UHFFFAOYSA-N
XLogP0.34
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-morpholin-4-yl-2-oxoethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 736241
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 7560395
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 42898182
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24545353
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25329298
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2-[2-[(4S,5S)-4-hydroxy-5-morpholin-4-ylazepan-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 110164385
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 42901132) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is GTXRGPIMZSRUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c26-20(13-25-21(27)15-5-1-4-8-19(15)33(25,29)30)23-9-11-24(12-10-23)22(28)18-14-31-16-6-2-3-7-17(16)32-18/h1-8,18H,9-14H2.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 471.49 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 42901132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).