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

C17H20ClN3O — CID 46877984

IUPAC5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1
InChIInChI=1S/C17H20ClN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyVULTYTWXYKTCJU-WXLSXGNJSA-N
MW317.82 g/mol
LogP3.77
Rot. Bonds2

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

5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 46877984) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID46877984
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1
InChIInChI=1S/C17H20ClN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15?,16?/m1/s1
InChIKeyVULTYTWXYKTCJU-WXLSXGNJSA-N
XLogP3.77
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.77
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
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
3-methyl-5-[(3S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
CID 46877983
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-bromophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
CID 46877986
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
(3R,4S)-4-(4-Chloro-phenyl)-3-[3-(4-chloro-phenyl)-[1,2,4]oxadiazol-5-yl]-1-methyl-piperidine
CID 44305884

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole (CID 46877984) is 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)N3C)n1.
What is the InChIKey of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is VULTYTWXYKTCJU-WXLSXGNJSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-10-19-17(22-20-10)16-14(11-3-5-12(18)6-4-11)9-13-7-8-15(16)21(13)2/h3-6,13-16H,7-9H2,1-2H3/t13-,14-,15?,16?/m1/s1.
What are the key properties of 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 317.82 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 46877984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).