1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

C22H25N3O2S — CID 9237723

IUPAC1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-6-5-8-19(17(16)2)27-15-22(26)25-12-10-24(11-13-25)14-21-23-18-7-3-4-9-20(18)28-21/h3-9H,10-15H2,1-2H3
InChIKeyWEKBHCIHSZVVHI-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.64
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (PubChem CID 9237723) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
PubChem CID9237723
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1C
InChIInChI=1S/C22H25N3O2S/c1-16-6-5-8-19(17(16)2)27-15-22(26)25-12-10-24(11-13-25)14-21-23-18-7-3-4-9-20(18)28-21/h3-9H,10-15H2,1-2H3
InChIKeyWEKBHCIHSZVVHI-UHFFFAOYSA-N
XLogP3.64
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
4-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878451
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 92539156

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone (CID 9237723) is 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1C.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The InChIKey is WEKBHCIHSZVVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-6-5-8-19(17(16)2)27-15-22(26)25-12-10-24(11-13-25)14-21-23-18-7-3-4-9-20(18)28-21/h3-9H,10-15H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone has a molecular weight of 395.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone is sourced from PubChem (CID 9237723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).