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

C23H23N3O5 — CID 91946318

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C23H23N3O5/c1-15(30-18-7-8-19-20(13-18)29-14-28-19)23(27)26-11-9-17(10-12-26)22-24-21(25-31-22)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyDTMPLDHOJFDSRH-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.64
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 91946318) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID91946318
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1
InChIInChI=1S/C23H23N3O5/c1-15(30-18-7-8-19-20(13-18)29-14-28-19)23(27)26-11-9-17(10-12-26)22-24-21(25-31-22)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3
InChIKeyDTMPLDHOJFDSRH-UHFFFAOYSA-N
XLogP3.64
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 86889096
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 39854933
N-[4-[5-[1-[(2R)-2-(3-chlorophenoxy)propanoyl]piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93072631
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 50925914
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
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-diphenylethanone
CID 42760384
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]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
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
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 50925907
(1-methylcyclopropyl)-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 136514881
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one (CID 91946318) is 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one is CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is DTMPLDHOJFDSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(30-18-7-8-19-20(13-18)29-14-28-19)23(27)26-11-9-17(10-12-26)22-24-21(25-31-22)16-5-3-2-4-6-16/h2-8,13,15,17H,9-12,14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 421.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 91946318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).