2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

C20H24N3O3S+ — CID 9226313

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(15-27-17-1-2-18-19(13-17)26-12-11-25-18)23-9-7-22(8-10-23)14-16-3-5-21-6-4-16/h1-6,13H,7-12,14-15H2/p+1
InChIKeyYPXSGKZTTOQZIC-UHFFFAOYSA-O
MW386.50 g/mol
LogP0.87
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9226313) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9226313
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(15-27-17-1-2-18-19(13-17)26-12-11-25-18)23-9-7-22(8-10-23)14-16-3-5-21-6-4-16/h1-6,13H,7-12,14-15H2/p+1
InChIKeyYPXSGKZTTOQZIC-UHFFFAOYSA-O
XLogP0.87
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 90648512
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 56797029
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]imidazolidin-2-one
CID 7652588
N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
CID 9226133
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(7H-purin-6-ylsulfanyl)ethanone
CID 7213952
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226241

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9226313) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is YPXSGKZTTOQZIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c24-20(15-27-17-1-2-18-19(13-17)26-12-11-25-18)23-9-7-22(8-10-23)14-16-3-5-21-6-4-16/h1-6,13H,7-12,14-15H2/p+1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 386.50 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9226313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).