3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one

C18H22N4O4 — CID 110419876

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCc1nnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C18H22N4O4/c1-2-16-19-20-18(26-16)22-9-7-21(8-10-22)17(23)6-4-13-3-5-14-15(11-13)25-12-24-14/h3,5,11H,2,4,6-10,12H2,1H3
InChIKeyLLASBAYYJLUFCA-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.64
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 110419876) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID110419876
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCc1nnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)o1
InChIInChI=1S/C18H22N4O4/c1-2-16-19-20-18(26-16)22-9-7-21(8-10-22)17(23)6-4-13-3-5-14-15(11-13)25-12-24-14/h3,5,11H,2,4,6-10,12H2,1H3
InChIKeyLLASBAYYJLUFCA-UHFFFAOYSA-N
XLogP1.64
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-chlorophenyl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110610756
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110419867
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110665149
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 77088462
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one (CID 110419876) is 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one is CCc1nnc(N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)o1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is LLASBAYYJLUFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-16-19-20-18(26-16)22-9-7-21(8-10-22)17(23)6-4-13-3-5-14-15(11-13)25-12-24-14/h3,5,11H,2,4,6-10,12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 358.40 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110419876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).