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

C21H23N3O3S — CID 9034088

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)COCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-26-18-8-4-3-7-17(18)23-10-12-24(13-11-23)21(25)15-27-14-20-22-16-6-2-5-9-19(16)28-20/h2-9H,10-15H2,1H3
InChIKeyNSMQLNBRECMYTQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.17
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 9034088) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID9034088
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)COCc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H23N3O3S/c1-26-18-8-4-3-7-17(18)23-10-12-24(13-11-23)21(25)15-27-14-20-22-16-6-2-5-9-19(16)28-20/h2-9H,10-15H2,1H3
InChIKeyNSMQLNBRECMYTQ-UHFFFAOYSA-N
XLogP3.17
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 7317127
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-1,3-benzothiazole
CID 160888047
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
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-methoxy-3-pyridinyl)methoxy]ethanone
CID 126822306
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
2-(2-aminophenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129452501
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9334137
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 9034088) is 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)COCc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is NSMQLNBRECMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-18-8-4-3-7-17(18)23-10-12-24(13-11-23)21(25)15-27-14-20-22-16-6-2-5-9-19(16)28-20/h2-9H,10-15H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.17, 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-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9034088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).