2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride

C22H23ClN4O4S — CID 18776208

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S.ClH/c27-20(26-10-8-25(9-11-26)13-16-4-2-1-3-5-16)14-31-22-24-23-21(30-22)17-6-7-18-19(12-17)29-15-28-18;/h1-7,12H,8-11,13-15H2;1H
InChIKeyJVCZNVFQEZTGMX-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.32
Rot. Bonds6

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 18776208) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID18776208
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S.ClH/c27-20(26-10-8-25(9-11-26)13-16-4-2-1-3-5-16)14-31-22-24-23-21(30-22)17-6-7-18-19(12-17)29-15-28-18;/h1-7,12H,8-11,13-15H2;1H
InChIKeyJVCZNVFQEZTGMX-UHFFFAOYSA-N
XLogP3.32
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2365873
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(4-benzylpiperazin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8663343
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2570232
2-(1,3-benzodioxol-5-yl)-5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole
CID 2572662
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2553663
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2089178
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4027158
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 2595432
N'-acetyl-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetohydrazide
CID 9361749

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride (CID 18776208) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride is Cl.O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is JVCZNVFQEZTGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S.ClH/c27-20(26-10-8-25(9-11-26)13-16-4-2-1-3-5-16)14-31-22-24-23-21(30-22)17-6-7-18-19(12-17)29-15-28-18;/h1-7,12H,8-11,13-15H2;1H.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride?
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 474.97 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 18776208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).