2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone

C27H31N3OS — CID 58485511

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCNCC4)cc3)c2s1
InChIInChI=1S/C27H31N3OS/c31-25(16-22-18-29-12-8-19(22)9-13-29)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)30-14-10-28-11-15-30/h1-7,17,19,22,28H,8-16,18H2/t22-/m0/s1
InChIKeyRYVJYCKCOBGJMH-QFIPXVFZSA-N
MW445.63 g/mol
LogP4.89
Rot. Bonds5

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 58485511) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID58485511
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCNCC4)cc3)c2s1
InChIInChI=1S/C27H31N3OS/c31-25(16-22-18-29-12-8-19(22)9-13-29)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)30-14-10-28-11-15-30/h1-7,17,19,22,28H,8-16,18H2/t22-/m0/s1
InChIKeyRYVJYCKCOBGJMH-QFIPXVFZSA-N
XLogP4.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone (CID 58485511) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone is O=C(C[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCNCC4)cc3)c2s1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is RYVJYCKCOBGJMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3OS/c31-25(16-22-18-29-12-8-19(22)9-13-29)26-17-21-2-1-3-24(27(21)32-26)20-4-6-23(7-5-20)30-14-10-28-11-15-30/h1-7,17,19,22,28H,8-16,18H2/t22-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone has a molecular weight of 445.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(4-piperazin-1-ylphenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 58485511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).