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

C24H25N3O2S — CID 16748383

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

2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole (PubChem CID 16748383) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole
• PubChem CID: 16748383
• Molecular Formula: C24H25N3O2S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.17
• IUPAC Name: 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole
• SMILES: Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
• InChI: InChI=1S/C24H25N3O2S/c1-15-3-5-16(6-4-15)20-13-19-11-12-21(26(19)2)23(20)24-25-14-22(30-24)17-7-9-18(10-8-17)27(28)29/h3-10,14,19-21,23H,11-13H2,1-2H3/t19-,20+,21+,23-/m0/s1
• InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
• XLogP: 5.76
• TPSA: 59.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole?

The IUPAC name of 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole (CID 16748383) is 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole.

What is the SMILES notation for 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole?

The canonical SMILES for 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1.

What is the InChIKey of 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole?

The InChIKey is JERGWFJDGWCPDJ-GNXKAVGDSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15-3-5-16(6-4-15)20-13-19-11-12-21(26(19)2)23(20)24-25-14-22(30-24)17-7-9-18(10-8-17)27(28)29/h3-10,14,19-21,23H,11-13H2,1-2H3/t19-,20+,21+,23-/m0/s1.

What are the key properties of 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole?

2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole has a molecular weight of 419.55 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 16748383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).