1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone

C23H27N3OS — CID 7597081

IUPAC1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c(C)c1
InChIInChI=1S/C23H27N3OS/c1-15-5-6-19(17(3)11-15)14-21(27)25-7-9-26(10-8-25)23-24-20-13-16(2)12-18(4)22(20)28-23/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyXSIDCGDFSGFPHW-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.42
Rot. Bonds3

About 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone

1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 7597081) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
PubChem CID7597081
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c(C)c1
InChIInChI=1S/C23H27N3OS/c1-15-5-6-19(17(3)11-15)14-21(27)25-7-9-26(10-8-25)23-24-20-13-16(2)12-18(4)22(20)28-23/h5-6,11-13H,7-10,14H2,1-4H3
InChIKeyXSIDCGDFSGFPHW-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537
2-cyclohexyl-1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982615
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 43982607
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
2-(2,4-dimethylphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 7595587
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 25268149
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-ethylsulfanylphenyl)methanone
CID 7578972
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
(3-chloro-1-benzothiophen-2-yl)-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone (CID 7597081) is 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCN(c3nc4cc(C)cc(C)c4s3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone?
The InChIKey is XSIDCGDFSGFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15-5-6-19(17(3)11-15)14-21(27)25-7-9-26(10-8-25)23-24-20-13-16(2)12-18(4)22(20)28-23/h5-6,11-13H,7-10,14H2,1-4H3.
What are the key properties of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone?
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 393.56 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 7597081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).