2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone

C22H24N4O4 — CID 95849787

IUPAC2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4ccccn4)o3)C2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-28-18-9-8-15(12-19(18)29-2)13-20(27)26-11-5-6-16(14-26)21-24-25-22(30-21)17-7-3-4-10-23-17/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyXUSSPYVVEJBPBT-INIZCTEOSA-N
MW408.46 g/mol
LogP3.10
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 95849787) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID95849787
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4ccccn4)o3)C2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-28-18-9-8-15(12-19(18)29-2)13-20(27)26-11-5-6-16(14-26)21-24-25-22(30-21)17-7-3-4-10-23-17/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyXUSSPYVVEJBPBT-INIZCTEOSA-N
XLogP3.10
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-phenyl-1-[(3R)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 92574587
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92556137
2-[(3S)-1-[(4-methylphenyl)methyl]piperidin-3-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 95849799
1-[(3R)-3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenylethanone
CID 99963593
1-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 121069413
1-[(3R)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 99963843
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
(3,4-dimethoxyphenyl)-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 121069346
2-(3-chlorophenyl)-1-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone
CID 46965540
2-(3-fluoro-4-methoxyphenyl)-1-[(3S)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
CID 92597487
2-(4-methoxy-3-methylphenyl)-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257488
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 31187475

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone (CID 95849787) is 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC[C@H](c3nnc(-c4ccccn4)o3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is XUSSPYVVEJBPBT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-28-18-9-8-15(12-19(18)29-2)13-20(27)26-11-5-6-16(14-26)21-24-25-22(30-21)17-7-3-4-10-23-17/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 408.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[(3S)-3-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95849787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).