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

C19H21N3O2S2 — CID 24643451

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3O2S2/c23-19(13-24-12-18-20-16-3-1-2-4-17(16)26-18)22-8-6-21(7-9-22)11-15-5-10-25-14-15/h1-5,10,14H,6-9,11-13H2
InChIKeyIYPRRQBWRONOFP-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.22
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 24643451) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
PubChem CID24643451
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(COCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3O2S2/c23-19(13-24-12-18-20-16-3-1-2-4-17(16)26-18)22-8-6-21(7-9-22)11-15-5-10-25-14-15/h1-5,10,14H,6-9,11-13H2
InChIKeyIYPRRQBWRONOFP-UHFFFAOYSA-N
XLogP3.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 43012688
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
N-(1,3-benzothiazol-2-yl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 30269694
2-[4-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27851152
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9034088
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-thiophen-3-ylethyl)acetamide
CID 46399966
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-(1,3-benzothiazol-2-ylmethoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550639
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 9237692
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180756

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone (CID 24643451) is 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is O=C(COCc1nc2ccccc2s1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is IYPRRQBWRONOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c23-19(13-24-12-18-20-16-3-1-2-4-17(16)26-18)22-8-6-21(7-9-22)11-15-5-10-25-14-15/h1-5,10,14H,6-9,11-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 387.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24643451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).