1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone

C20H20ClN3O3S — CID 7590243

IUPAC1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-8-7-15(21)19-18(16)22-20(28-19)24-11-9-23(10-12-24)17(25)13-27-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyGNQDOGKDLAIQDB-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone

1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone (PubChem CID 7590243) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
PubChem CID7590243
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12
InChIInChI=1S/C20H20ClN3O3S/c1-26-16-8-7-15(21)19-18(16)22-20(28-19)24-11-9-23(10-12-24)17(25)13-27-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3
InChIKeyGNQDOGKDLAIQDB-UHFFFAOYSA-N
XLogP3.69
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 18580623
N-benzyl-4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 121081265
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 41074391
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41074436
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 43994856
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43994858
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 41074431
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 43982860
[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 25284725
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone (CID 7590243) is 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone is COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12.
What is the InChIKey of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is GNQDOGKDLAIQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-26-16-8-7-15(21)19-18(16)22-20(28-19)24-11-9-23(10-12-24)17(25)13-27-14-5-3-2-4-6-14/h2-8H,9-13H2,1H3.
What are the key properties of 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone?
1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 417.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 7590243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).