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

C23H23ClN2S — CID 59919696

IUPAC2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1ncc(-c2ccccc2)s1
InChIInChI=1S/C23H23ClN2S/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3/t18-,19-,20?,22?/m1/s1
InChIKeyWEUZYHQNGQDGAB-NDUMYTTKSA-N
MW394.97 g/mol
LogP6.20
Rot. Bonds3

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

2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole (PubChem CID 59919696) has the molecular formula C23H23ClN2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole
PubChem CID59919696
Molecular FormulaC23H23ClN2S
Molecular Weight394.97 g/mol
Exact Mass394.13
IUPAC Name2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1ncc(-c2ccccc2)s1
InChIInChI=1S/C23H23ClN2S/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3/t18-,19-,20?,22?/m1/s1
InChIKeyWEUZYHQNGQDGAB-NDUMYTTKSA-N
XLogP6.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.97
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole?
The IUPAC name of 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole (CID 59919696) is 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole is CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1ncc(-c2ccccc2)s1.
What is the InChIKey of 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole?
The InChIKey is WEUZYHQNGQDGAB-NDUMYTTKSA-N. The full InChI is InChI=1S/C23H23ClN2S/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3/t18-,19-,20?,22?/m1/s1.
What are the key properties of 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole?
2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole has a molecular weight of 394.97 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole is sourced from PubChem (CID 59919696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).