1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone

C20H22N2O3S — CID 4807041

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O3S/c23-20(14-26-17-4-2-1-3-5-17)22-10-8-21(9-11-22)13-16-6-7-18-19(12-16)25-15-24-18/h1-7,12H,8-11,13-15H2
InChIKeyGGRFLUYODOYAIE-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.85
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone (PubChem CID 4807041) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
PubChem CID4807041
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H22N2O3S/c23-20(14-26-17-4-2-1-3-5-17)22-10-8-21(9-11-22)13-16-6-7-18-19(12-16)25-15-24-18/h1-7,12H,8-11,13-15H2
InChIKeyGGRFLUYODOYAIE-UHFFFAOYSA-N
XLogP2.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894967
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 26011736
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
(E)-4-[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895011
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 18776208

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone (CID 4807041) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is GGRFLUYODOYAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20(14-26-17-4-2-1-3-5-17)22-10-8-21(9-11-22)13-16-6-7-18-19(12-16)25-15-24-18/h1-7,12H,8-11,13-15H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 370.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 4807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).