N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide

C16H18N2OS — CID 23529193

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc2cscc2c1
InChIInChI=1S/C16H18N2OS/c19-16(12-1-2-13-9-20-10-14(13)7-12)17-15-8-18-5-3-11(15)4-6-18/h1-2,7,9-11,15H,3-6,8H2,(H,17,19)
InChIKeyQGQIMGRRSPUMIL-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.73
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide (PubChem CID 23529193) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
PubChem CID23529193
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc2cscc2c1
InChIInChI=1S/C16H18N2OS/c19-16(12-1-2-13-9-20-10-14(13)7-12)17-15-8-18-5-3-11(15)4-6-18/h1-2,7,9-11,15H,3-6,8H2,(H,17,19)
InChIKeyQGQIMGRRSPUMIL-UHFFFAOYSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide (CID 23529193) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc2cscc2c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide?
The InChIKey is QGQIMGRRSPUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16(12-1-2-13-9-20-10-14(13)7-12)17-15-8-18-5-3-11(15)4-6-18/h1-2,7,9-11,15H,3-6,8H2,(H,17,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide is sourced from PubChem (CID 23529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).