1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

C21H22N2O4S — CID 17428503

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N2O4S/c24-20(15-28-17-6-7-18-19(14-17)27-13-12-26-18)22-8-10-23(11-9-22)21(25)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyURUAXAHXGOHWNX-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone

1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (PubChem CID 17428503) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
PubChem CID17428503
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N2O4S/c24-20(15-28-17-6-7-18-19(14-17)27-13-12-26-18)22-8-10-23(11-9-22)21(25)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyURUAXAHXGOHWNX-UHFFFAOYSA-N
XLogP2.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-tert-butylphenyl)sulfanylethanone
CID 78848630
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226313
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 26752413

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone (CID 17428503) is 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
The InChIKey is URUAXAHXGOHWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(15-28-17-6-7-18-19(14-17)27-13-12-26-18)22-8-10-23(11-9-22)21(25)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone?
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone has a molecular weight of 398.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone is sourced from PubChem (CID 17428503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).