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

C23H27Cl2N3OS — CID 67313768

IUPAC7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C23H25N3OS.2ClH/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26;;/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27);2*1H/t20-;;/m0../s1
InChIKeyMNDJMYUMAYIZFS-FJSYBICCSA-N
MW464.46 g/mol
LogP4.69
Rot. Bonds4

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

7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride (PubChem CID 67313768) has the molecular formula C23H27Cl2N3OS and a molecular weight of 464.46 g/mol. Its IUPAC name is 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride
PubChem CID67313768
Molecular FormulaC23H27Cl2N3OS
Molecular Weight464.46 g/mol
Exact Mass463.13
IUPAC Name7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride
SMILESCl.Cl.NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12
InChIInChI=1S/C23H25N3OS.2ClH/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26;;/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27);2*1H/t20-;;/m0../s1
InChIKeyMNDJMYUMAYIZFS-FJSYBICCSA-N
XLogP4.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

[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-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
CID 58675264
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-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[7-[2-(ethylcarbamoyloxymethyl)phenyl]-1-benzothiophen-2-yl]-hydroxymethylidene]azanium
CID 146773470
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenylthiophene-2-(11C)carboxamide
CID 10041150
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-quinolin-8-ylthiophene-2-carboxamide
CID 10155631

Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride?
The IUPAC name of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride (CID 67313768) is 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride.
What is the SMILES notation for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride?
The canonical SMILES for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride is Cl.Cl.NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12.
What is the InChIKey of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride?
The InChIKey is MNDJMYUMAYIZFS-FJSYBICCSA-N. The full InChI is InChI=1S/C23H25N3OS.2ClH/c24-13-17-4-1-2-6-18(17)19-7-3-5-16-12-21(28-22(16)19)23(27)25-20-14-26-10-8-15(20)9-11-26;;/h1-7,12,15,20H,8-11,13-14,24H2,(H,25,27);2*1H/t20-;;/m0../s1.
What are the key properties of 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride?
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride has a molecular weight of 464.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 67313768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).