[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H31N3O5 — CID 51696644

IUPAC[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](c3nnc(CC(C)(C)C)o3)C2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O5/c1-22(2,3)12-18-23-24-20(30-18)14-8-7-9-25(13-14)21(26)15-10-16(27-4)19(29-6)17(11-15)28-5/h10-11,14H,7-9,12-13H2,1-6H3/t14-/m1/s1
InChIKeyMHMPMZXPANIUAR-CQSZACIVSA-N
MW417.51 g/mol
LogP3.70
Rot. Bonds6

About [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 51696644) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID51696644
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H](c3nnc(CC(C)(C)C)o3)C2)cc(OC)c1OC
InChIInChI=1S/C22H31N3O5/c1-22(2,3)12-18-23-24-20(30-18)14-8-7-9-25(13-14)21(26)15-10-16(27-4)19(29-6)17(11-15)28-5/h10-11,14H,7-9,12-13H2,1-6H3/t14-/m1/s1
InChIKeyMHMPMZXPANIUAR-CQSZACIVSA-N
XLogP3.70
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
CID 51696646
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
N-propyl-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
CID 49402246
(3,4-dimethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069346
N-[4-[5-[1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 50835838
[(3R)-3-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51696605
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72717451
(4-methylphenyl)-[(3R)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457150
2-[2,6-dimethoxy-4-(3-methylpiperidine-1-carbonyl)phenoxy]acetamide
CID 51265105
[3-(2-cyclohexylethyl)-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 14801775
(3-bromo-5-methoxy-4-propoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55884501

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 51696644) is [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCC[C@@H](c3nnc(CC(C)(C)C)o3)C2)cc(OC)c1OC.
What is the InChIKey of [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is MHMPMZXPANIUAR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)12-18-23-24-20(30-18)14-8-7-9-25(13-14)21(26)15-10-16(27-4)19(29-6)17(11-15)28-5/h10-11,14H,7-9,12-13H2,1-6H3/t14-/m1/s1.
What are the key properties of [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 417.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 51696644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).