4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide

C19H20N4OS — CID 90031046

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccsc2)c2cccc(C3CN4CCC3CC4)c12
InChIInChI=1S/C19H20N4OS/c20-19(24)18-17-14(15-10-22-7-4-12(15)5-8-22)2-1-3-16(17)23(21-18)13-6-9-25-11-13/h1-3,6,9,11-12,15H,4-5,7-8,10H2,(H2,20,24)
InChIKeyCBJNXMWFZBIEIR-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.00
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide

4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide (PubChem CID 90031046) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide
PubChem CID90031046
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccsc2)c2cccc(C3CN4CCC3CC4)c12
InChIInChI=1S/C19H20N4OS/c20-19(24)18-17-14(15-10-22-7-4-12(15)5-8-22)2-1-3-16(17)23(21-18)13-6-9-25-11-13/h1-3,6,9,11-12,15H,4-5,7-8,10H2,(H2,20,24)
InChIKeyCBJNXMWFZBIEIR-UHFFFAOYSA-N
XLogP3.00
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-yl)-6-(3-fluorophenyl)-1,2-benzothiazole-3-carboxamide
CID 141084994
4-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-1-methylindazole-3-carboxamide
CID 172713911
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-pyridin-2-ylthiophene-2-carboxamide
CID 91538483
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-pyridin-2-ylthiophene-2-carboxamide
CID 154062489
2-[3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thiophen-2-yl]-2-oxoacetic acid
CID 122668892
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772190
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772192
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
CID 21185550
4-(1-azabicyclo[2.2.2]octan-3-yl)benzene-1,3-diamine
CID 69198367
3-(2-nitrophenyl)-1-azabicyclo[2.2.2]octane
CID 123803581
3-(1-azabicyclo[2.2.2]octan-3-yl)-1-benzylindole
CID 84612194
1-azabicyclo[2.2.2]octan-3-yl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266283

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide (CID 90031046) is 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide is NC(=O)c1nn(-c2ccsc2)c2cccc(C3CN4CCC3CC4)c12.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide?
The InChIKey is CBJNXMWFZBIEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c20-19(24)18-17-14(15-10-22-7-4-12(15)5-8-22)2-1-3-16(17)23(21-18)13-6-9-25-11-13/h1-3,6,9,11-12,15H,4-5,7-8,10H2,(H2,20,24).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide?
4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)-1-thiophen-3-ylindazole-3-carboxamide is sourced from PubChem (CID 90031046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).