2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone

C21H21N3O3S — CID 18112451

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-20(15-27-14-19-22-17-8-4-5-9-18(17)28-19)23-10-12-24(13-11-23)21(26)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyLSXXNKCSCOIBTD-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.80
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone

2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone (PubChem CID 18112451) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
PubChem CID18112451
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H21N3O3S/c25-20(15-27-14-19-22-17-8-4-5-9-18(17)28-19)23-10-12-24(13-11-23)21(26)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyLSXXNKCSCOIBTD-UHFFFAOYSA-N
XLogP2.80
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
CID 31363186
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 24643451
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688
2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27851152
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 46399535
3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 32522024
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
CID 94103215
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzothiazol-2-ylmethoxy)ethanone
CID 94486951
1-[4-(1,3-benzothiazole-2-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 100816308

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone (CID 18112451) is 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone is O=C(COCc1nc2ccccc2s1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone?
The InChIKey is LSXXNKCSCOIBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20(15-27-14-19-22-17-8-4-5-9-18(17)28-19)23-10-12-24(13-11-23)21(26)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone has a molecular weight of 395.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone is sourced from PubChem (CID 18112451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).