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

C23H22ClN3O2S — CID 16748623

IUPAC2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22ClN3O2S/c1-26-17-9-10-20(26)22(19(12-17)14-5-7-16(24)8-6-14)23-25-13-21(30-23)15-3-2-4-18(11-15)27(28)29/h2-8,11,13,17,19-20,22H,9-10,12H2,1H3/t17-,19+,20+,22-/m0/s1
InChIKeyWUFOGTRCLDMXRM-RYTRXMBJSA-N
MW439.97 g/mol
LogP6.11
Rot. Bonds4

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

2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole (PubChem CID 16748623) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 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-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
PubChem CID16748623
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H22ClN3O2S/c1-26-17-9-10-20(26)22(19(12-17)14-5-7-16(24)8-6-14)23-25-13-21(30-23)15-3-2-4-18(11-15)27(28)29/h2-8,11,13,17,19-20,22H,9-10,12H2,1H3/t17-,19+,20+,22-/m0/s1
InChIKeyWUFOGTRCLDMXRM-RYTRXMBJSA-N
XLogP6.11
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.11
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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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-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 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) is 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-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)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole is CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is WUFOGTRCLDMXRM-RYTRXMBJSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-26-17-9-10-20(26)22(19(12-17)14-5-7-16(24)8-6-14)23-25-13-21(30-23)15-3-2-4-18(11-15)27(28)29/h2-8,11,13,17,19-20,22H,9-10,12H2,1H3/t17-,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-(3-nitrophenyl)-1,3-thiazole?
2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 439.97 g/mol, XLogP of 6.11, 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)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 16748623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).