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

C16H18N2OS — CID 59341367

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccccc2s1
InChIInChI=1S/C16H18N2OS/c19-16(15-9-12-3-1-2-4-14(12)20-15)17-13-10-18-7-5-11(13)6-8-18/h1-4,9,11,13H,5-8,10H2,(H,17,19)/t13-/m0/s1
InChIKeySSOHJAKQLOENEM-ZDUSSCGKSA-N
MW286.40 g/mol
LogP2.73
Rot. Bonds2

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59341367) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID59341367
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccccc2s1
InChIInChI=1S/C16H18N2OS/c19-16(15-9-12-3-1-2-4-14(12)20-15)17-13-10-18-7-5-11(13)6-8-18/h1-4,9,11,13H,5-8,10H2,(H,17,19)/t13-/m0/s1
InChIKeySSOHJAKQLOENEM-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide (CID 59341367) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccccc2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SSOHJAKQLOENEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2OS/c19-16(15-9-12-3-1-2-4-14(12)20-15)17-13-10-18-7-5-11(13)6-8-18/h1-4,9,11,13H,5-8,10H2,(H,17,19)/t13-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-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-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59341367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).