3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile

C21H21N5O — CID 11485175

IUPAC3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESC[C@H]1CC[C@@H](c2nc(-c3cccc(C#N)c3)no2)N(Cc2ccccn2)C1
InChIInChI=1S/C21H21N5O/c1-15-8-9-19(26(13-15)14-18-7-2-3-10-23-18)21-24-20(25-27-21)17-6-4-5-16(11-17)12-22/h2-7,10-11,15,19H,8-9,13-14H2,1H3/t15-,19-/m0/s1
InChIKeyRCOPCOLBNCMGRB-KXBFYZLASA-N
MW359.43 g/mol
LogP3.98
Rot. Bonds4

About 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile

3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile (PubChem CID 11485175) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
PubChem CID11485175
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESC[C@H]1CC[C@@H](c2nc(-c3cccc(C#N)c3)no2)N(Cc2ccccn2)C1
InChIInChI=1S/C21H21N5O/c1-15-8-9-19(26(13-15)14-18-7-2-3-10-23-18)21-24-20(25-27-21)17-6-4-5-16(11-17)12-22/h2-7,10-11,15,19H,8-9,13-14H2,1H3/t15-,19-/m0/s1
InChIKeyRCOPCOLBNCMGRB-KXBFYZLASA-N
XLogP3.98
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(3S)-4-(pyridin-2-ylmethyl)morpholin-3-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 129385924
3-[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
CID 11268103
3-[5-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile
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CID 26743854
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
3-(5-fluoro-2-pyridinyl)-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 51136934
3-propan-2-yl-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 91653847
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191
(2R)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407288
(2S)-N-(3-cyanophenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 51407287
2-methoxy-N-[5-[5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 75131329
3-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile (CID 11485175) is 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile is C[C@H]1CC[C@@H](c2nc(-c3cccc(C#N)c3)no2)N(Cc2ccccn2)C1.
What is the InChIKey of 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is RCOPCOLBNCMGRB-KXBFYZLASA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-8-9-19(26(13-15)14-18-7-2-3-10-23-18)21-24-20(25-27-21)17-6-4-5-16(11-17)12-22/h2-7,10-11,15,19H,8-9,13-14H2,1H3/t15-,19-/m0/s1.
What are the key properties of 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile?
3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2S,5S)-5-methyl-1-(pyridin-2-ylmethyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 11485175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).