1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone

C22H24ClN3O3S — CID 43982860

IUPAC1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-3-28-16-4-6-17(7-5-16)29-14-20(27)25-10-12-26(13-11-25)22-24-21-15(2)18(23)8-9-19(21)30-22/h4-9H,3,10-14H2,1-2H3
InChIKeyZNZMFENDQNRXMF-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.38
Rot. Bonds6

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone (PubChem CID 43982860) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
PubChem CID43982860
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-3-28-16-4-6-17(7-5-16)29-14-20(27)25-10-12-26(13-11-25)22-24-21-15(2)18(23)8-9-19(21)30-22/h4-9H,3,10-14H2,1-2H3
InChIKeyZNZMFENDQNRXMF-UHFFFAOYSA-N
XLogP4.38
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 43982800
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719243
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982820
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
2-(2,4-dichlorophenoxy)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41027368
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7577791
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 16911573
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methoxyphenyl)sulfonylbutan-1-one
CID 41274024
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597088
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362811

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone (CID 43982860) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone is CCOc1ccc(OCC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1.
What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone?
The InChIKey is ZNZMFENDQNRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-28-16-4-6-17(7-5-16)29-14-20(27)25-10-12-26(13-11-25)22-24-21-15(2)18(23)8-9-19(21)30-22/h4-9H,3,10-14H2,1-2H3.
What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone?
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone has a molecular weight of 445.97 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone is sourced from PubChem (CID 43982860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).