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

C23H26N2S — CID 59919573

IUPAC6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
SMILESCc1ccc(C2C[C@H]3CCC([C@H]2c2nc4ccc(C)cc4s2)N3C)cc1
InChIInChI=1S/C23H26N2S/c1-14-4-7-16(8-5-14)18-13-17-9-11-20(25(17)3)22(18)23-24-19-10-6-15(2)12-21(19)26-23/h4-8,10,12,17-18,20,22H,9,11,13H2,1-3H3/t17-,18?,20?,22+/m1/s1
InChIKeyZHNJRCAFBVZMCZ-IMRXEORRSA-N
MW362.54 g/mol
LogP5.65
Rot. Bonds2

About 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole

6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole (PubChem CID 59919573) has the molecular formula C23H26N2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
PubChem CID59919573
Molecular FormulaC23H26N2S
Molecular Weight362.54 g/mol
Exact Mass362.18
IUPAC Name6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
SMILESCc1ccc(C2C[C@H]3CCC([C@H]2c2nc4ccc(C)cc4s2)N3C)cc1
InChIInChI=1S/C23H26N2S/c1-14-4-7-16(8-5-14)18-13-17-9-11-20(25(17)3)22(18)23-24-19-10-6-15(2)12-21(19)26-23/h4-8,10,12,17-18,20,22H,9,11,13H2,1-3H3/t17-,18?,20?,22+/m1/s1
InChIKeyZHNJRCAFBVZMCZ-IMRXEORRSA-N
XLogP5.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole (CID 59919573) is 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole is Cc1ccc(C2C[C@H]3CCC([C@H]2c2nc4ccc(C)cc4s2)N3C)cc1.
What is the InChIKey of 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole?
The InChIKey is ZHNJRCAFBVZMCZ-IMRXEORRSA-N. The full InChI is InChI=1S/C23H26N2S/c1-14-4-7-16(8-5-14)18-13-17-9-11-20(25(17)3)22(18)23-24-19-10-6-15(2)12-21(19)26-23/h4-8,10,12,17-18,20,22H,9,11,13H2,1-3H3/t17-,18?,20?,22+/m1/s1.
What are the key properties of 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole?
6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole has a molecular weight of 362.54 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 59919573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).