1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone

C22H24N2O3S — CID 17424979

IUPAC1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N2O3S/c1-26-18-6-8-19(9-7-18)27-15-14-23-10-12-24(13-11-23)22(25)21-16-17-4-2-3-5-20(17)28-21/h2-9,16H,10-15H2,1H3
InChIKeyIXKQJYVTAYRJTF-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.75
Rot. Bonds6

About 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 17424979) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID17424979
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIInChI=1S/C22H24N2O3S/c1-26-18-6-8-19(9-7-18)27-15-14-23-10-12-24(13-11-23)22(25)21-16-17-4-2-3-5-20(17)28-21/h2-9,16H,10-15H2,1H3
InChIKeyIXKQJYVTAYRJTF-UHFFFAOYSA-N
XLogP3.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone (CID 17424979) is 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone is COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is IXKQJYVTAYRJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-26-18-6-8-19(9-7-18)27-15-14-23-10-12-24(13-11-23)22(25)21-16-17-4-2-3-5-20(17)28-21/h2-9,16H,10-15H2,1H3.
What are the key properties of 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 396.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 17424979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).