1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid

C19H20N4O2S — CID 141149225

IUPAC1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid
SMILESCc1csc(-c2ccc3c(C(=O)O)nn([C@H]4CN5CCC4CC5)c3c2)n1
InChIInChI=1S/C19H20N4O2S/c1-11-10-26-18(20-11)13-2-3-14-15(8-13)23(21-17(14)19(24)25)16-9-22-6-4-12(16)5-7-22/h2-3,8,10,12,16H,4-7,9H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyWRLIXJLSENZUJH-INIZCTEOSA-N
MW368.46 g/mol
LogP3.43
Rot. Bonds3

About 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid (PubChem CID 141149225) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid
PubChem CID141149225
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid
SMILESCc1csc(-c2ccc3c(C(=O)O)nn([C@H]4CN5CCC4CC5)c3c2)n1
InChIInChI=1S/C19H20N4O2S/c1-11-10-26-18(20-11)13-2-3-14-15(8-13)23(21-17(14)19(24)25)16-9-22-6-4-12(16)5-7-22/h2-3,8,10,12,16H,4-7,9H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeyWRLIXJLSENZUJH-INIZCTEOSA-N
XLogP3.43
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-ethynylindazole-3-carboxamide
CID 142760019
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
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
formic acid;6-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
CID 161260519
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 56800558
(3S)-1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695823
(3R)-3-hydroxy-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 111754825
1-[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]piperidine-2-carboxylic acid
CID 122142819
2-[3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-2H-indazol-5-yl]-4-methyl-1,3-thiazole
CID 67081925
(3-hydroxypiperidin-1-yl)-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 111439387
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 142795336

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid?
The IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid (CID 141149225) is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid is Cc1csc(-c2ccc3c(C(=O)O)nn([C@H]4CN5CCC4CC5)c3c2)n1.
What is the InChIKey of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid?
The InChIKey is WRLIXJLSENZUJH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-10-26-18(20-11)13-2-3-14-15(8-13)23(21-17(14)19(24)25)16-9-22-6-4-12(16)5-7-22/h2-3,8,10,12,16H,4-7,9H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid?
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid is sourced from PubChem (CID 141149225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).