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

C23H23Cl2FN2S — CID 16749368

IUPAC2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22ClFN2S.ClH/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;1H/t18-,19+,20+,22-;/m0./s1
InChIKeyYARPIICYHGHFBN-UYFQZBJPSA-N
MW449.42 g/mol
LogP6.76
Rot. Bonds3

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

2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride (PubChem CID 16749368) has the molecular formula C23H23Cl2FN2S and a molecular weight of 449.42 g/mol. Its IUPAC name is 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride
PubChem CID16749368
Molecular FormulaC23H23Cl2FN2S
Molecular Weight449.42 g/mol
Exact Mass448.09
IUPAC Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H22ClFN2S.ClH/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;1H/t18-,19+,20+,22-;/m0./s1
InChIKeyYARPIICYHGHFBN-UYFQZBJPSA-N
XLogP6.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride?
The IUPAC name of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride (CID 16749368) is 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride is CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride?
The InChIKey is YARPIICYHGHFBN-UYFQZBJPSA-N. The full InChI is InChI=1S/C23H22ClFN2S.ClH/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;1H/t18-,19+,20+,22-;/m0./s1.
What are the key properties of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride?
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride has a molecular weight of 449.42 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-fluorophenyl)-1,3-thiazole;hydrochloride is sourced from PubChem (CID 16749368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).