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

C24H26ClFN2S — CID 16748626

IUPAC5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1.Cl
InChIInChI=1S/C24H25FN2S.ClH/c1-15-3-5-16(6-4-15)20-13-19-11-12-21(27(19)2)23(20)24-26-14-22(28-24)17-7-9-18(25)10-8-17;/h3-10,14,19-21,23H,11-13H2,1-2H3;1H/t19-,20+,21+,23-;/m0./s1
InChIKeyNCZYACNEXRCWCR-AGBSSNRMSA-N
MW429.00 g/mol
LogP6.41
Rot. Bonds3

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

5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride (PubChem CID 16748626) has the molecular formula C24H26ClFN2S and a molecular weight of 429.00 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride
PubChem CID16748626
Molecular FormulaC24H26ClFN2S
Molecular Weight429.00 g/mol
Exact Mass428.15
IUPAC Name5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1.Cl
InChIInChI=1S/C24H25FN2S.ClH/c1-15-3-5-16(6-4-15)20-13-19-11-12-21(27(19)2)23(20)24-26-14-22(28-24)17-7-9-18(25)10-8-17;/h3-10,14,19-21,23H,11-13H2,1-2H3;1H/t19-,20+,21+,23-;/m0./s1
InChIKeyNCZYACNEXRCWCR-AGBSSNRMSA-N
XLogP6.41
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride?
The IUPAC name of 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride (CID 16748626) is 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride?
The canonical SMILES for 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1.Cl.
What is the InChIKey of 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride?
The InChIKey is NCZYACNEXRCWCR-AGBSSNRMSA-N. The full InChI is InChI=1S/C24H25FN2S.ClH/c1-15-3-5-16(6-4-15)20-13-19-11-12-21(27(19)2)23(20)24-26-14-22(28-24)17-7-9-18(25)10-8-17;/h3-10,14,19-21,23H,11-13H2,1-2H3;1H/t19-,20+,21+,23-;/m0./s1.
What are the key properties of 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride?
5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride has a molecular weight of 429.00 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 16748626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).