[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone

C26H30N2O2S — CID 15435112

IUPAC[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(N2CCCC2)sc2ccccc12
InChIInChI=1S/C26H30N2O2S/c29-25(20-10-12-21(13-11-20)30-19-18-27-14-4-1-5-15-27)24-22-8-2-3-9-23(22)31-26(24)28-16-6-7-17-28/h2-3,8-13H,1,4-7,14-19H2
InChIKeyXXTVMOULFSHNQG-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.60
Rot. Bonds7

About [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone

[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone (PubChem CID 15435112) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
PubChem CID15435112
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(N2CCCC2)sc2ccccc12
InChIInChI=1S/C26H30N2O2S/c29-25(20-10-12-21(13-11-20)30-19-18-27-14-4-1-5-15-27)24-22-8-2-3-9-23(22)31-26(24)28-16-6-7-17-28/h2-3,8-13H,1,4-7,14-19H2
InChIKeyXXTVMOULFSHNQG-UHFFFAOYSA-N
XLogP5.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
(4-bromophenyl)-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone
CID 15435111
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 21182726
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-(1-pyrrolidin-1-ylbutan-2-yloxy)phenyl]-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21182872
(2-cyclooctyl-6-hydroxy-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19424323
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381

Frequently Asked Questions

What is the IUPAC name of [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The IUPAC name of [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone (CID 15435112) is [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(N2CCCC2)sc2ccccc12.
What is the InChIKey of [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
The InChIKey is XXTVMOULFSHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c29-25(20-10-12-21(13-11-20)30-19-18-27-14-4-1-5-15-27)24-22-8-2-3-9-23(22)31-26(24)28-16-6-7-17-28/h2-3,8-13H,1,4-7,14-19H2.
What are the key properties of [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone?
[4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone has a molecular weight of 434.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-piperidin-1-ylethoxy)phenyl]-(2-pyrrolidin-1-yl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 15435112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).