2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H21Cl2N3O2S — CID 41027368

IUPAC2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)nc2c1C
InChIInChI=1S/C21H21Cl2N3O2S/c1-13-3-6-18-20(14(13)2)24-21(29-18)26-9-7-25(8-10-26)19(27)12-28-17-5-4-15(22)11-16(17)23/h3-6,11H,7-10,12H2,1-2H3
InChIKeyIFNVYIRZDCHIFB-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.95
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 41027368) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID41027368
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCc1ccc2sc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)nc2c1C
InChIInChI=1S/C21H21Cl2N3O2S/c1-13-3-6-18-20(14(13)2)24-21(29-18)26-9-7-25(8-10-26)19(27)12-28-17-5-4-15(22)11-16(17)23/h3-6,11H,7-10,12H2,1-2H3
InChIKeyIFNVYIRZDCHIFB-UHFFFAOYSA-N
XLogP4.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-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

Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41115847
2-(2,4-dichlorophenoxy)-1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41116355
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982820
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 43982800
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
2-(2,4-dichlorophenoxy)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 60603145
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
2-(2,4-dichlorophenoxy)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108754806
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 41027368) is 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is Cc1ccc2sc(N3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)nc2c1C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is IFNVYIRZDCHIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-13-3-6-18-20(14(13)2)24-21(29-18)26-9-7-25(8-10-26)19(27)12-28-17-5-4-15(22)11-16(17)23/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 450.39 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 41027368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).