N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide

C26H29N3O2S — CID 58675264

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3N3CCOCC3)c2s1
InChIInChI=1S/C26H29N3O2S/c30-26(27-22-17-28-10-8-18(22)9-11-28)24-16-19-4-3-6-21(25(19)32-24)20-5-1-2-7-23(20)29-12-14-31-15-13-29/h1-7,16,18,22H,8-15,17H2,(H,27,30)/t22-/m0/s1
InChIKeyPYKBWFBAMUZLJO-QFIPXVFZSA-N
MW447.60 g/mol
LogP4.23
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 58675264) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID58675264
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3N3CCOCC3)c2s1
InChIInChI=1S/C26H29N3O2S/c30-26(27-22-17-28-10-8-18(22)9-11-28)24-16-19-4-3-6-21(25(19)32-24)20-5-1-2-7-23(20)29-12-14-31-15-13-29/h1-7,16,18,22H,8-15,17H2,(H,27,30)/t22-/m0/s1
InChIKeyPYKBWFBAMUZLJO-QFIPXVFZSA-N
XLogP4.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide (CID 58675264) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccccc3N3CCOCC3)c2s1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PYKBWFBAMUZLJO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N3O2S/c30-26(27-22-17-28-10-8-18(22)9-11-28)24-16-19-4-3-6-21(25(19)32-24)20-5-1-2-7-23(20)29-12-14-31-15-13-29/h1-7,16,18,22H,8-15,17H2,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-(2-morpholin-4-ylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58675264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).