[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate

C16H19N3O3S — CID 9239432

IUPAC[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3O3S/c1-12(20)22-11-16(21)19-8-6-18(7-9-19)10-15-17-13-4-2-3-5-14(13)23-15/h2-5H,6-11H2,1H3
InChIKeyXGQWJDATYMBQHD-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.50
Rot. Bonds4

About [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 9239432) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID9239432
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C16H19N3O3S/c1-12(20)22-11-16(21)19-8-6-18(7-9-19)10-15-17-13-4-2-3-5-14(13)23-15/h2-5H,6-11H2,1H3
InChIKeyXGQWJDATYMBQHD-UHFFFAOYSA-N
XLogP1.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
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]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
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]-4-phenylbutane-1,4-dione
CID 9239348
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9237667
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 9225895
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 8732892

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate (CID 9239432) is [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is XGQWJDATYMBQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-12(20)22-11-16(21)19-8-6-18(7-9-19)10-15-17-13-4-2-3-5-14(13)23-15/h2-5H,6-11H2,1H3.
What are the key properties of [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 333.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 9239432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).