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

C20H22N2O3S — CID 2571646

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-20(15-26-17-6-7-18-19(14-17)25-13-12-24-18)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyICAABBDVNXKXEI-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.90
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2571646) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2571646
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O3S/c23-20(15-26-17-6-7-18-19(14-17)25-13-12-24-18)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyICAABBDVNXKXEI-UHFFFAOYSA-N
XLogP2.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 2571646) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ICAABBDVNXKXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20(15-26-17-6-7-18-19(14-17)25-13-12-24-18)22-10-8-21(9-11-22)16-4-2-1-3-5-16/h1-7,14H,8-13,15H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 370.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 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-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2571646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).