1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone

C21H23N3O3S — CID 121081720

IUPAC1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc12
InChIInChI=1S/C21H23N3O3S/c1-14(25)15-4-6-16(7-5-15)23-10-12-24(13-11-23)21-22-19-17(26-2)8-9-18(27-3)20(19)28-21/h4-9H,10-13H2,1-3H3
InChIKeyMDBHLNAFUVOMGO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone

1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone (PubChem CID 121081720) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
PubChem CID121081720
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(OC)c2sc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc12
InChIInChI=1S/C21H23N3O3S/c1-14(25)15-4-6-16(7-5-15)23-10-12-24(13-11-23)21-22-19-17(26-2)8-9-18(27-3)20(19)28-21/h4-9H,10-13H2,1-3H3
InChIKeyMDBHLNAFUVOMGO-UHFFFAOYSA-N
XLogP3.84
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,7-dimethoxy-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081718
2-[4-(4-chlorophenyl)piperazin-1-yl]-4,7-dimethoxy-1,3-benzothiazole
CID 121081719
1-[4-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 18580616
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 41006380
7-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methoxy-1,3-benzothiazole
CID 121083673
4-methoxy-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-7-carboxylic acid
CID 18357003
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903711
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone (CID 121081720) is 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone is COc1ccc(OC)c2sc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc12.
What is the InChIKey of 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is MDBHLNAFUVOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(25)15-4-6-16(7-5-15)23-10-12-24(13-11-23)21-22-19-17(26-2)8-9-18(27-3)20(19)28-21/h4-9H,10-13H2,1-3H3.
What are the key properties of 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone?
1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 121081720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).