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

C22H24N2S — CID 160651701

IUPAC2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
SMILESCc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4ccccc4s2)N3C)cc1
InChIInChI=1S/C22H24N2S/c1-14-7-9-15(10-8-14)17-13-16-11-12-19(24(16)2)21(17)22-23-18-5-3-4-6-20(18)25-22/h3-10,16-17,19,21H,11-13H2,1-2H3/t16-,17-,19?,21+/m1/s1
InChIKeyLVNLZUALURLGDT-MKMKYOCFSA-N
MW348.51 g/mol
LogP5.34
Rot. Bonds2

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

2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole (PubChem CID 160651701) has the molecular formula C22H24N2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
PubChem CID160651701
Molecular FormulaC22H24N2S
Molecular Weight348.51 g/mol
Exact Mass348.17
IUPAC Name2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
SMILESCc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4ccccc4s2)N3C)cc1
InChIInChI=1S/C22H24N2S/c1-14-7-9-15(10-8-14)17-13-16-11-12-19(24(16)2)21(17)22-23-18-5-3-4-6-20(18)25-22/h3-10,16-17,19,21H,11-13H2,1-2H3/t16-,17-,19?,21+/m1/s1
InChIKeyLVNLZUALURLGDT-MKMKYOCFSA-N
XLogP5.34
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.34
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]-1,3-benzothiazole?
The IUPAC name of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole (CID 160651701) is 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-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]-1,3-benzothiazole?
The canonical SMILES for 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole is Cc1ccc([C@H]2C[C@H]3CCC([C@H]2c2nc4ccccc4s2)N3C)cc1.
What is the InChIKey of 2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole?
The InChIKey is LVNLZUALURLGDT-MKMKYOCFSA-N. The full InChI is InChI=1S/C22H24N2S/c1-14-7-9-15(10-8-14)17-13-16-11-12-19(24(16)2)21(17)22-23-18-5-3-4-6-20(18)25-22/h3-10,16-17,19,21H,11-13H2,1-2H3/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]-1,3-benzothiazole?
2-[(2S,3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole has a molecular weight of 348.51 g/mol, XLogP of 5.34, 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]-1,3-benzothiazole is sourced from PubChem (CID 160651701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).