1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid

C20H23N5O3S — CID 11618495

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid
SMILESCc1csc(-c2ccc3c(C(=O)N4CCN5CCC4CC5)n[nH]c3c2)n1.O=CO
InChIInChI=1S/C19H21N5OS.CH2O2/c1-12-11-26-18(20-12)13-2-3-15-16(10-13)21-22-17(15)19(25)24-9-8-23-6-4-14(24)5-7-23;2-1-3/h2-3,10-11,14H,4-9H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyQXKLPPHPQDZAEI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.62
Rot. Bonds2

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid

1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid (PubChem CID 11618495) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid
PubChem CID11618495
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid
SMILESCc1csc(-c2ccc3c(C(=O)N4CCN5CCC4CC5)n[nH]c3c2)n1.O=CO
InChIInChI=1S/C19H21N5OS.CH2O2/c1-12-11-26-18(20-12)13-2-3-15-16(10-13)21-22-17(15)19(25)24-9-8-23-6-4-14(24)5-7-23;2-1-3/h2-3,10-11,14H,4-9H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyQXKLPPHPQDZAEI-UHFFFAOYSA-N
XLogP2.62
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formic acid;6-(4-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylic acid
CID 161260519
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
[(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
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
CID 11596464
2-[3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-2H-indazol-5-yl]-4-methyl-1,3-thiazole
CID 67081925
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489387
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-methyl-1,3-thiazol-2-yl)indazole-3-carboxylic acid
CID 141149225
6-(4-methyl-1,3-thiazol-2-yl)-2H-indazole-3-carbaldehyde
CID 88969456
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
CID 123838269
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
(4-methyl-2-methylidenepiperazin-1-yl)-[6-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 89322837

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid?
The IUPAC name of 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) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid is Cc1csc(-c2ccc3c(C(=O)N4CCN5CCC4CC5)n[nH]c3c2)n1.O=CO.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid?
The InChIKey is QXKLPPHPQDZAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS.CH2O2/c1-12-11-26-18(20-12)13-2-3-15-16(10-13)21-22-17(15)19(25)24-9-8-23-6-4-14(24)5-7-23;2-1-3/h2-3,10-11,14H,4-9H2,1H3,(H,21,22);1H,(H,2,3).
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid has a molecular weight of 413.50 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(4-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone;formic acid is sourced from PubChem (CID 11618495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).