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

C21H24N4O3S — CID 161315198

IUPAC2-[(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
SMILESCc1csc(-c2ccc3[nH]nc(C(=O)C[C@H]4CN5CCC4CC5)c3c2)n1.O=CO
InChIInChI=1S/C20H22N4OS.CH2O2/c1-12-11-26-20(21-12)14-2-3-17-16(8-14)19(23-22-17)18(25)9-15-10-24-6-4-13(15)5-7-24;2-1-3/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,22,23);1H,(H,2,3)/t15-;/m0./s1
InChIKeyVJKCSTSQQYYQEA-RSAXXLAASA-N
MW412.52 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 161315198) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID161315198
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[(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
SMILESCc1csc(-c2ccc3[nH]nc(C(=O)C[C@H]4CN5CCC4CC5)c3c2)n1.O=CO
InChIInChI=1S/C20H22N4OS.CH2O2/c1-12-11-26-20(21-12)14-2-3-17-16(8-14)19(23-22-17)18(25)9-15-10-24-6-4-13(15)5-7-24;2-1-3/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,22,23);1H,(H,2,3)/t15-;/m0./s1
InChIKeyVJKCSTSQQYYQEA-RSAXXLAASA-N
XLogP3.61
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
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
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
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546
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-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc(-c2ccc3[nH]nc(C(=O)C[C@H]4CN5CCC4CC5)c3c2)n1.O=CO.
What is the InChIKey of 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?
The InChIKey is VJKCSTSQQYYQEA-RSAXXLAASA-N. The full InChI is InChI=1S/C20H22N4OS.CH2O2/c1-12-11-26-20(21-12)14-2-3-17-16(8-14)19(23-22-17)18(25)9-15-10-24-6-4-13(15)5-7-24;2-1-3/h2-3,8,11,13,15H,4-7,9-10H2,1H3,(H,22,23);1H,(H,2,3)/t15-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 412.52 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161315198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).