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

C22H21Cl2N3O — CID 46877987

IUPAC3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H21Cl2N3O/c1-27-17-10-11-19(27)20(18(12-17)13-2-6-15(23)7-3-13)22-25-21(26-28-22)14-4-8-16(24)9-5-14/h2-9,17-20H,10-12H2,1H3/t17-,18-,19?,20?/m1/s1
InChIKeyWIOSJRNBAZNBKL-UVHRUJRTSA-N
MW414.34 g/mol
LogP5.78
Rot. Bonds3

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

3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole (PubChem CID 46877987) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
PubChem CID46877987
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C22H21Cl2N3O/c1-27-17-10-11-19(27)20(18(12-17)13-2-6-15(23)7-3-13)22-25-21(26-28-22)14-4-8-16(24)9-5-14/h2-9,17-20H,10-12H2,1H3/t17-,18-,19?,20?/m1/s1
InChIKeyWIOSJRNBAZNBKL-UVHRUJRTSA-N
XLogP5.78
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.78
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
5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46877981
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)-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-bromophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole
CID 46877986
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 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) is 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole is CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
The InChIKey is WIOSJRNBAZNBKL-UVHRUJRTSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-27-17-10-11-19(27)20(18(12-17)13-2-6-15(23)7-3-13)22-25-21(26-28-22)14-4-8-16(24)9-5-14/h2-9,17-20H,10-12H2,1H3/t17-,18-,19?,20?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole has a molecular weight of 414.34 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 46877987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).