5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole

C21H24N4O2 — CID 138044059

IUPAC5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4cccnc4)c3)no2)CCN1C
InChIInChI=1S/C21H24N4O2/c1-15-11-18(8-10-25(15)2)21-23-20(24-27-21)17-6-3-7-19(12-17)26-14-16-5-4-9-22-13-16/h3-7,9,12-13,15,18H,8,10-11,14H2,1-2H3/t15-,18-/m0/s1
InChIKeySGDSZQYCWMWOKN-YJBOKZPZSA-N
MW364.45 g/mol
LogP3.91
Rot. Bonds5

About 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole

5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 138044059) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID138044059
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4cccnc4)c3)no2)CCN1C
InChIInChI=1S/C21H24N4O2/c1-15-11-18(8-10-25(15)2)21-23-20(24-27-21)17-6-3-7-19(12-17)26-14-16-5-4-9-22-13-16/h3-7,9,12-13,15,18H,8,10-11,14H2,1-2H3/t15-,18-/m0/s1
InChIKeySGDSZQYCWMWOKN-YJBOKZPZSA-N
XLogP3.91
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
5-(2-piperidin-4-ylethyl)-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 120840531
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
3-(3-methoxyphenyl)-5-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95829995
5-cyclopropyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 19658006
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
3-(3-methoxyphenyl)-5-[1-(2-phenoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259408
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98359794
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
5-[(1R,2S)-2-methylcyclopropyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 100676956

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole (CID 138044059) is 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is C[C@H]1C[C@@H](c2nc(-c3cccc(OCc4cccnc4)c3)no2)CCN1C.
What is the InChIKey of 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is SGDSZQYCWMWOKN-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-11-18(8-10-25(15)2)21-23-20(24-27-21)17-6-3-7-19(12-17)26-14-16-5-4-9-22-13-16/h3-7,9,12-13,15,18H,8,10-11,14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole?
5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 364.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S)-1,2-dimethylpiperidin-4-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 138044059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).