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

C24H25N3O5 — CID 50925902

IUPAC1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1
InChIInChI=1S/C24H25N3O5/c1-29-19-6-2-16(3-7-19)4-9-22(28)27-12-10-17(11-13-27)24-25-23(26-32-24)18-5-8-20-21(14-18)31-15-30-20/h2-3,5-8,14,17H,4,9-13,15H2,1H3
InChIKeySFQAGCYNBMZUNY-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.81
Rot. Bonds6

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

1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 50925902) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID50925902
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1
InChIInChI=1S/C24H25N3O5/c1-29-19-6-2-16(3-7-19)4-9-22(28)27-12-10-17(11-13-27)24-25-23(26-32-24)18-5-8-20-21(14-18)31-15-30-20/h2-3,5-8,14,17H,4,9-13,15H2,1H3
InChIKeySFQAGCYNBMZUNY-UHFFFAOYSA-N
XLogP3.81
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946459
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 50925914
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 50925860
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
N-[4-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 50925853
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 50925902) is 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1.
What is the InChIKey of 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is SFQAGCYNBMZUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-29-19-6-2-16(3-7-19)4-9-22(28)27-12-10-17(11-13-27)24-25-23(26-32-24)18-5-8-20-21(14-18)31-15-30-20/h2-3,5-8,14,17H,4,9-13,15H2,1H3.
What are the key properties of 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 435.48 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 50925902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).