2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C22H22N4O4S — CID 2155864

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S/c27-20(26-10-8-25(9-11-26)17-4-2-1-3-5-17)15-31-22-24-23-21(30-22)16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14H,8-13,15H2
InChIKeyVRAKGYYBMJXSHO-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.95
Rot. Bonds5

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2155864) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID2155864
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H22N4O4S/c27-20(26-10-8-25(9-11-26)17-4-2-1-3-5-17)15-31-22-24-23-21(30-22)16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14H,8-13,15H2
InChIKeyVRAKGYYBMJXSHO-UHFFFAOYSA-N
XLogP2.95
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2155864) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is VRAKGYYBMJXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20(26-10-8-25(9-11-26)17-4-2-1-3-5-17)15-31-22-24-23-21(30-22)16-6-7-18-19(14-16)29-13-12-28-18/h1-7,14H,8-13,15H2.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 438.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2155864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).