2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

C21H23N3O3S — CID 43982136

IUPAC2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-3-8-18-19(13-15)28-21(22-18)24-11-9-23(10-12-24)20(25)14-27-17-6-4-16(26-2)5-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWYGBNFFJAAUXAV-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 43982136) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
PubChem CID43982136
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-3-8-18-19(13-15)28-21(22-18)24-11-9-23(10-12-24)20(25)14-27-17-6-4-16(26-2)5-7-17/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWYGBNFFJAAUXAV-UHFFFAOYSA-N
XLogP3.34
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 43982161
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfonylbutan-1-one
CID 41273630
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 108765540
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
2-(2-chlorophenyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982902
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320853
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 43982607
1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 108732959
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
2-(benzenesulfonyl)-1-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 26843241
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone (CID 43982136) is 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is COc1ccc(OCC(=O)N2CCN(c3nc4ccc(C)cc4s3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
The InChIKey is WYGBNFFJAAUXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-3-8-18-19(13-15)28-21(22-18)24-11-9-23(10-12-24)20(25)14-27-17-6-4-16(26-2)5-7-17/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43982136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).