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

C20H22N2O4S — CID 25162742

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H22N2O4S/c23-17-4-2-1-3-16(17)21-7-9-22(10-8-21)20(24)14-27-15-5-6-18-19(13-15)26-12-11-25-18/h1-6,13,23H,7-12,14H2
InChIKeyLLIHCZYXSKPWOY-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.60
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone (PubChem CID 25162742) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
PubChem CID25162742
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H22N2O4S/c23-17-4-2-1-3-16(17)21-7-9-22(10-8-21)20(24)14-27-15-5-6-18-19(13-15)26-12-11-25-18/h1-6,13,23H,7-12,14H2
InChIKeyLLIHCZYXSKPWOY-UHFFFAOYSA-N
XLogP2.60
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 2086772
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 2516099
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2997885
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
CID 2998787
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 3322430
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4803461
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 4806920
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanoyl-methyl-amino]-N-(4-methoxyphenyl)ethanamide
CID 9438296
2,3-Dihydro-1,4-benzodioxin-3-yl-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25162745
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2571646
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 2606825
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-piperidin-1-ylphenyl)propanamide
CID 30825290

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone (CID 25162742) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is LLIHCZYXSKPWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-17-4-2-1-3-16(17)21-7-9-22(10-8-21)20(24)14-27-15-5-6-18-19(13-15)26-12-11-25-18/h1-6,13,23H,7-12,14H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25162742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).