N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide

C29H33N3O2S — CID 58675229

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CCCCC4)c3)c2s1
InChIInChI=1S/C29H33N3O2S/c33-28(20-6-2-1-3-7-20)30-23-10-4-8-21(16-23)24-11-5-9-22-17-26(35-27(22)24)29(34)31-25-18-32-14-12-19(25)13-15-32/h4-5,8-11,16-17,19-20,25H,1-3,6-7,12-15,18H2,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyYRXLZFOYNPNENG-VWLOTQADSA-N
MW487.67 g/mol
LogP5.91
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58675229) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID58675229
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CCCCC4)c3)c2s1
InChIInChI=1S/C29H33N3O2S/c33-28(20-6-2-1-3-7-20)30-23-10-4-8-21(16-23)24-11-5-9-22-17-26(35-27(22)24)29(34)31-25-18-32-14-12-19(25)13-15-32/h4-5,8-11,16-17,19-20,25H,1-3,6-7,12-15,18H2,(H,30,33)(H,31,34)/t25-/m0/s1
InChIKeyYRXLZFOYNPNENG-VWLOTQADSA-N
XLogP5.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
CID 58675264
[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl N-methylcarbamate
CID 58675230
[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid
CID 90952684
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-pyrrolidin-1-ylphenyl)-1-benzofuran-2-carboxamide
CID 58675167
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-bromophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
CID 67042242
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 142838803
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyano-4-phenylthiophene-2-carboxamide
CID 18180881
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide (CID 58675229) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CCCCC4)c3)c2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YRXLZFOYNPNENG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N3O2S/c33-28(20-6-2-1-3-7-20)30-23-10-4-8-21(16-23)24-11-5-9-22-17-26(35-27(22)24)29(34)31-25-18-32-14-12-19(25)13-15-32/h4-5,8-11,16-17,19-20,25H,1-3,6-7,12-15,18H2,(H,30,33)(H,31,34)/t25-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58675229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).