4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one

C20H20ClN3O3S2 — CID 67108753

IUPAC4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one
SMILESO=C1CN(CCC(c2ccncc2)S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1
InChIInChI=1S/C20H20ClN3O3S2/c21-16-2-1-15-11-20(28-17(15)12-16)29(26,27)18(14-3-6-22-7-4-14)5-9-24-10-8-23-19(25)13-24/h1-4,6-7,11-12,18H,5,8-10,13H2,(H,23,25)
InChIKeyIQCGVNAZNNHPNH-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.29
Rot. Bonds6

About 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one

4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one (PubChem CID 67108753) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one
PubChem CID67108753
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one
SMILESO=C1CN(CCC(c2ccncc2)S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1
InChIInChI=1S/C20H20ClN3O3S2/c21-16-2-1-15-11-20(28-17(15)12-16)29(26,27)18(14-3-6-22-7-4-14)5-9-24-10-8-23-19(25)13-24/h1-4,6-7,11-12,18H,5,8-10,13H2,(H,23,25)
InChIKeyIQCGVNAZNNHPNH-UHFFFAOYSA-N
XLogP3.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]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

4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-(piperidin-4-ylmethyl)piperazin-2-one
CID 67014811
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 90690700
2-[[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 70071160
4-[3-(3-chlorophenoxy)propyl]piperazin-2-one
CID 47454012
4-[(7-chloro-2-thiophen-3-ylquinolin-3-yl)methyl]piperazin-2-one
CID 70715408
6-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]methyl]isoquinolin-1-amine
CID 141012328
2-[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]ethanethioamide
CID 86592560
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-1-[3-methyl-1-(1,3-thiazol-2-yl)butyl]piperazin-2-one
CID 91240261
4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 54223312
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890
(2R)-2-(4-chlorophenyl)-3-(3-oxopiperazin-1-yl)propanamide
CID 67518815
[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-yl)methanone
CID 139897419

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one?
The IUPAC name of 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one (CID 67108753) is 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one?
The canonical SMILES for 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one is O=C1CN(CCC(c2ccncc2)S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1.
What is the InChIKey of 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one?
The InChIKey is IQCGVNAZNNHPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c21-16-2-1-15-11-20(28-17(15)12-16)29(26,27)18(14-3-6-22-7-4-14)5-9-24-10-8-23-19(25)13-24/h1-4,6-7,11-12,18H,5,8-10,13H2,(H,23,25).
What are the key properties of 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one?
4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one has a molecular weight of 449.99 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-3-pyridin-4-ylpropyl]piperazin-2-one is sourced from PubChem (CID 67108753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).