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

C23H24Cl2N2S — CID 18623854

IUPAC2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride
SMILESCN1C2CCC1C(c1ncc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H23ClN2S.ClH/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;1H
InChIKeyIISOOCFSUSJDQE-UHFFFAOYSA-N
MW431.43 g/mol
LogP6.62
Rot. Bonds3

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

2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride (PubChem CID 18623854) has the molecular formula C23H24Cl2N2S and a molecular weight of 431.43 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride
PubChem CID18623854
Molecular FormulaC23H24Cl2N2S
Molecular Weight431.43 g/mol
Exact Mass430.10
IUPAC Name2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride
SMILESCN1C2CCC1C(c1ncc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C23H23ClN2S.ClH/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;1H
InChIKeyIISOOCFSUSJDQE-UHFFFAOYSA-N
XLogP6.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride?
The IUPAC name of 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride (CID 18623854) is 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride?
The canonical SMILES for 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride is CN1C2CCC1C(c1ncc(-c3ccccc3)s1)C(c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride?
The InChIKey is IISOOCFSUSJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2S.ClH/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;1H.
What are the key properties of 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride?
2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride has a molecular weight of 431.43 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole;hydrochloride is sourced from PubChem (CID 18623854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).