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

C24H25N3O2S — CID 16748165

IUPAC2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIInChI=1S/C24H25N3O2S/c1-15-6-8-16(9-7-15)20-13-18-10-11-21(26(18)2)23(20)24-25-14-22(30-24)17-4-3-5-19(12-17)27(28)29/h3-9,12,14,18,20-21,23H,10-11,13H2,1-2H3/t18-,20+,21+,23-/m0/s1
InChIKeyUYCWPYLNAMMOLO-NQAVQENRSA-N
MW419.55 g/mol
LogP5.76
Rot. Bonds4

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

2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole (PubChem CID 16748165) 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-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
PubChem CID16748165
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIInChI=1S/C24H25N3O2S/c1-15-6-8-16(9-7-15)20-13-18-10-11-21(26(18)2)23(20)24-25-14-22(30-24)17-4-3-5-19(12-17)27(28)29/h3-9,12,14,18,20-21,23H,10-11,13H2,1-2H3/t18-,20+,21+,23-/m0/s1
InChIKeyUYCWPYLNAMMOLO-NQAVQENRSA-N
XLogP5.76
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(4-nitrophenyl)-1,3-thiazole
CID 16748005
5-(4-fluorophenyl)-2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-thiazole
CID 16748382
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
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
CID 16748623
5-(2-Methyl-4-nitrophenyl)-2-(2-methylpropyl)-1,3-thiazole
CID 172445405
2-[8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
CID 73320373
2-(4-Tert-butylphenyl)-5-(3-nitrophenyl)-1,3-thiazole
CID 2727484
5-Benzyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 22762531
2-Methyl-5-((4-(5-(4-nitrophenyl)thiazol-2-yl)cyclohexyl)methyl)-1,3,4-thiadiazole
CID 66613876
2-(4-Cyclopentyl-3-pyridinyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 69852509
4-Cyclohexyl-3-[5-(3-nitrophenyl)thiophen-2-yl]pyridine
CID 70035726
5-[1-(3-Nitrophenyl)ethyl]-1,3-thiazole
CID 70171202

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-(3-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-(3-nitrophenyl)-1,3-thiazole (CID 16748165) is 2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-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-(3-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-(3-nitrophenyl)-1,3-thiazole is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)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-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is UYCWPYLNAMMOLO-NQAVQENRSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-15-6-8-16(9-7-15)20-13-18-10-11-21(26(18)2)23(20)24-25-14-22(30-24)17-4-3-5-19(12-17)27(28)29/h3-9,12,14,18,20-21,23H,10-11,13H2,1-2H3/t18-,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-(3-nitrophenyl)-1,3-thiazole?
2-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-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-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 16748165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).