[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid

C20H22N4O4S — CID 158255180

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
SMILESCc1csc(-c2ccc3[nH]nc(C(=O)O)c3c2)n1.O=CO[C@@H]1CN2CCC1CC2
InChIInChI=1S/C12H9N3O2S.C8H13NO2/c1-6-5-18-11(13-6)7-2-3-9-8(4-7)10(12(16)17)15-14-9;10-6-11-8-5-9-3-1-7(8)2-4-9/h2-5H,1H3,(H,14,15)(H,16,17);6-8H,1-5H2/t;8-/m.1/s1
InChIKeyGHETXEQYFFWAHZ-NIFFTEIASA-N
MW414.49 g/mol
LogP2.95
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid (PubChem CID 158255180) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
PubChem CID158255180
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
SMILESCc1csc(-c2ccc3[nH]nc(C(=O)O)c3c2)n1.O=CO[C@@H]1CN2CCC1CC2
InChIInChI=1S/C12H9N3O2S.C8H13NO2/c1-6-5-18-11(13-6)7-2-3-9-8(4-7)10(12(16)17)15-14-9;10-6-11-8-5-9-3-1-7(8)2-4-9/h2-5H,1H3,(H,14,15)(H,16,17);6-8H,1-5H2/t;8-/m.1/s1
InChIKeyGHETXEQYFFWAHZ-NIFFTEIASA-N
XLogP2.95
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[5-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]ethanone;formic acid
CID 161315198
formic acid;6-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
CID 161260519
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid
CID 11618495
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid
CID 141149225
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
1-azabicyclo[2.2.2]octan-3-yl 5-methoxy-1H-indazole-3-carboxylate;formic acid
CID 11695936
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 5-(difluoromethoxy)-1H-indazole-3-carboxylate
CID 11667210
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 142795336
2-[3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-2H-indazol-5-yl]-4-methyl-1,3-thiazole
CID 67081925
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-[2-oxo-2-(propylamino)ethyl]-1H-indazole-3-carboxamide;formic acid
CID 159353619
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-(diethylamino)-1H-indazole-3-carboxamide;formic acid
CID 158382484

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid (CID 158255180) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid is Cc1csc(-c2ccc3[nH]nc(C(=O)O)c3c2)n1.O=CO[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid?
The InChIKey is GHETXEQYFFWAHZ-NIFFTEIASA-N. The full InChI is InChI=1S/C12H9N3O2S.C8H13NO2/c1-6-5-18-11(13-6)7-2-3-9-8(4-7)10(12(16)17)15-14-9;10-6-11-8-5-9-3-1-7(8)2-4-9/h2-5H,1H3,(H,14,15)(H,16,17);6-8H,1-5H2/t;8-/m.1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid has a molecular weight of 414.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] formate;5-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 158255180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).