2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole

C23H23F3N2S — CID 90794984

IUPAC2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4cc(C(F)(F)F)ccc4s2)N3C)cc1
InChIInChI=1S/C23H23F3N2S/c1-13-3-5-14(6-4-13)17-12-16-8-9-19(28(16)2)21(17)22-27-18-11-15(23(24,25)26)7-10-20(18)29-22/h3-7,10-11,16-17,19,21H,8-9,12H2,1-2H3/t16-,17-,19?,21+/m1/s1
InChIKeyZGHPXBOWYJRGJE-MKMKYOCFSA-N
MW416.51 g/mol
LogP6.36
Rot. Bonds2

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

2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 90794984) has the molecular formula C23H23F3N2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID90794984
Molecular FormulaC23H23F3N2S
Molecular Weight416.51 g/mol
Exact Mass416.15
IUPAC Name2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4cc(C(F)(F)F)ccc4s2)N3C)cc1
InChIInChI=1S/C23H23F3N2S/c1-13-3-5-14(6-4-13)17-12-16-8-9-19(28(16)2)21(17)22-27-18-11-15(23(24,25)26)7-10-20(18)29-22/h3-7,10-11,16-17,19,21H,8-9,12H2,1-2H3/t16-,17-,19?,21+/m1/s1
InChIKeyZGHPXBOWYJRGJE-MKMKYOCFSA-N
XLogP6.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 90794984) is 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole is Cc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4cc(C(F)(F)F)ccc4s2)N3C)cc1.
What is the InChIKey of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is ZGHPXBOWYJRGJE-MKMKYOCFSA-N. The full InChI is InChI=1S/C23H23F3N2S/c1-13-3-5-14(6-4-13)17-12-16-8-9-19(28(16)2)21(17)22-27-18-11-15(23(24,25)26)7-10-20(18)29-22/h3-7,10-11,16-17,19,21H,8-9,12H2,1-2H3/t16-,17-,19?,21+/m1/s1.
What are the key properties of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 416.51 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 90794984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).