1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione

C24H22ClN3O5 — CID 121068939

IUPAC1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O5/c25-18-6-3-15(4-7-18)19(29)8-10-22(30)28-11-1-2-17(13-28)24-27-26-23(33-24)16-5-9-20-21(12-16)32-14-31-20/h3-7,9,12,17H,1-2,8,10-11,13-14H2
InChIKeyRMPCLBJSKMQEDA-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.49
Rot. Bonds6

About 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione

1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione (PubChem CID 121068939) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
PubChem CID121068939
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN3O5/c25-18-6-3-15(4-7-18)19(29)8-10-22(30)28-11-1-2-17(13-28)24-27-26-23(33-24)16-5-9-20-21(12-16)32-14-31-20/h3-7,9,12,17H,1-2,8,10-11,13-14H2
InChIKeyRMPCLBJSKMQEDA-UHFFFAOYSA-N
XLogP4.49
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
1-(4-chlorophenyl)-4-[3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 121068781
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 121069011
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 51696692
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121069044
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 51696702
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 121068995
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 121069705
1-[(3S)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963533
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 121068944

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The IUPAC name of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione (CID 121068939) is 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione is O=C(CCC(=O)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
The InChIKey is RMPCLBJSKMQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c25-18-6-3-15(4-7-18)19(29)8-10-22(30)28-11-1-2-17(13-28)24-27-26-23(33-24)16-5-9-20-21(12-16)32-14-31-20/h3-7,9,12,17H,1-2,8,10-11,13-14H2.
What are the key properties of 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione?
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione has a molecular weight of 467.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 121068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).