3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole

C17H21N3O — CID 46877983

IUPAC3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1
InChIInChI=1S/C17H21N3O/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyQSHBOMWRGOGQOF-WXLSXGNJSA-N
MW283.37 g/mol
LogP3.11
Rot. Bonds2

About 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole

3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole (PubChem CID 46877983) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
PubChem CID46877983
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1
InChIInChI=1S/C17H21N3O/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyQSHBOMWRGOGQOF-WXLSXGNJSA-N
XLogP3.11
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-[1,2,4]oxadiazol-5-yl)-8-aza-bicyclo[3.2.1]octane
CID 44326149
5-(1-Azabicyclo[2.2.2]octan-3-yl)-3-benzyl-1,2,4-oxadiazole
CID 9903517
3-(4-Chloro-phenyl)-8-methyl-2-(3-phenyl-[1,2,4]oxadiazol-5-yl)-8-aza-bicyclo[3.2.1]octane
CID 19425881
4-(4-Chloro-phenyl)-1-methyl-3-(3-methyl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 44337826
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 46877980
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
CID 46877984
5-[(3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46877985
3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
CID 46877987
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 46877988
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-3-(3-methyl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 9994448
5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 10249165
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-3-(3-methyl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 44305931

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole (CID 46877983) is 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole is Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1.
What is the InChIKey of 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The InChIKey is QSHBOMWRGOGQOF-WXLSXGNJSA-N. The full InChI is InChI=1S/C17H21N3O/c1-11-18-17(21-19-11)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)20(13)2/h3-7,13-16H,8-10H2,1-2H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole has a molecular weight of 283.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46877983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).