1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one

C20H18Cl3N3O2S — CID 108743134

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C20H18Cl3N3O2S/c1-12(28-17-5-3-13(21)10-15(17)23)19(27)25-6-8-26(9-7-25)20-24-16-4-2-14(22)11-18(16)29-20/h2-5,10-12H,6-9H2,1H3
InChIKeyAIHUYXKAHHFZMH-UHFFFAOYSA-N
MW470.81 g/mol
LogP5.37
Rot. Bonds4

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one (PubChem CID 108743134) has the molecular formula C20H18Cl3N3O2S and a molecular weight of 470.81 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
PubChem CID108743134
Molecular FormulaC20H18Cl3N3O2S
Molecular Weight470.81 g/mol
Exact Mass469.02
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C20H18Cl3N3O2S/c1-12(28-17-5-3-13(21)10-15(17)23)19(27)25-6-8-26(9-7-25)20-24-16-4-2-14(22)11-18(16)29-20/h2-5,10-12H,6-9H2,1H3
InChIKeyAIHUYXKAHHFZMH-UHFFFAOYSA-N
XLogP5.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one with MolForge

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Related Compounds

2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 108743219
(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
2-(2,4-dichlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18277916
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 41115377
2-(2,4-dichlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 90516605

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one (CID 108743134) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
The InChIKey is AIHUYXKAHHFZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2S/c1-12(28-17-5-3-13(21)10-15(17)23)19(27)25-6-8-26(9-7-25)20-24-16-4-2-14(22)11-18(16)29-20/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one has a molecular weight of 470.81 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 108743134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).