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

C24H25N3O2S — CID 73320373

IUPAC2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(C2CC3CCC(C2c2ncc(-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
InChIKeyUYCWPYLNAMMOLO-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.76
Rot. Bonds4

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

2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole (PubChem CID 73320373) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
PubChem CID73320373
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(C2CC3CCC(C2c2ncc(-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
InChIKeyUYCWPYLNAMMOLO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole (CID 73320373) is 2-[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-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole is Cc1ccc(C2CC3CCC(C2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1.
What is the InChIKey of 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is UYCWPYLNAMMOLO-UHFFFAOYSA-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.
What are the key properties of 2-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole?
2-[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-[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-5-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 73320373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).