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

C23H22Cl2N2S — CID 16747877

IUPAC5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22Cl2N2S/c1-27-18-10-11-20(27)22(19(12-18)14-2-6-16(24)7-3-14)23-26-13-21(28-23)15-4-8-17(25)9-5-15/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1
InChIKeyRUZFACWXYQTPTF-HIUFNZKISA-N
MW429.42 g/mol
LogP6.85
Rot. Bonds3

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

5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole (PubChem CID 16747877) has the molecular formula C23H22Cl2N2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
PubChem CID16747877
Molecular FormulaC23H22Cl2N2S
Molecular Weight429.42 g/mol
Exact Mass428.09
IUPAC Name5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22Cl2N2S/c1-27-18-10-11-20(27)22(19(12-18)14-2-6-16(24)7-3-14)23-26-13-21(28-23)15-4-8-17(25)9-5-15/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1
InChIKeyRUZFACWXYQTPTF-HIUFNZKISA-N
XLogP6.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole
CID 10524711
5-(4-bromophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748004
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole
CID 16748005
5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748382
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
CID 16748623
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole
CID 16748848
5-(3-bromophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748849
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3,4-dichlorophenyl)-1,3-thiazole
CID 16748949
5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748950
5-(3,4-dichlorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748951
(2S,5R)-3-(4-Chloro-phenyl)-8-methyl-2-(5-phenyl-thiazol-2-yl)-8-aza-bicyclo[3.2.1]octane
CID 44326194
5-(4-Chlorophenyl)-2-methyl-1,3-thiazole
CID 4166962

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole?
The IUPAC name of 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole (CID 16747877) is 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole is CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole?
The InChIKey is RUZFACWXYQTPTF-HIUFNZKISA-N. The full InChI is InChI=1S/C23H22Cl2N2S/c1-27-18-10-11-20(27)22(19(12-18)14-2-6-16(24)7-3-14)23-26-13-21(28-23)15-4-8-17(25)9-5-15/h2-9,13,18-20,22H,10-12H2,1H3/t18-,19+,20+,22-/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole?
5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole has a molecular weight of 429.42 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole is sourced from PubChem (CID 16747877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).