4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C13H13ClN2OS — CID 17401649

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2sc3ccccc3c2Cl)CCN1
InChIInChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17)
InChIKeyKTONHYPXYOOWGD-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.49
Rot. Bonds2

About 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 17401649) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
PubChem CID17401649
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2sc3ccccc3c2Cl)CCN1
InChIInChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17)
InChIKeyKTONHYPXYOOWGD-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
3-chloro-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 25163811
3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 1246970
Piperazinone, 4-((4-chlorophenyl)methyl)-3-(2-thienyl)-
CID 3070023
3-chloro-N-(2-oxo-2-piperidin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 9314517
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-cyclopentylacetamide
CID 17400751
2-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 24240523
N-[2-(benzylamino)-2-oxoethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 24819868
3-chloro-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24981492
3-chloro-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 25163670
(3-Chloro-1-benzothiophen-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 137651913

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 17401649) is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is O=C1CN(Cc2sc3ccccc3c2Cl)CCN1.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The InChIKey is KTONHYPXYOOWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17).
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 280.78 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 17401649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).