1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

C17H23N3O2S — CID 7540233

IUPAC1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3c(OC)ccc(C)c3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(22-3)7-6-12(2)16(15)23-17/h6-7H,4-5,8-11H2,1-3H3
InChIKeyZLWSHXFWOPORAS-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one

1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 7540233) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID7540233
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nc3c(OC)ccc(C)c3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(22-3)7-6-12(2)16(15)23-17/h6-7H,4-5,8-11H2,1-3H3
InChIKeyZLWSHXFWOPORAS-UHFFFAOYSA-N
XLogP3.06
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540427
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
4-(4-chlorophenyl)sulfonyl-1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41320110
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
cyclohexyl-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7292682
4-methoxy-7-methyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 42476071
4-methoxy-7-methyl-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 3240926
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one (CID 7540233) is 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nc3c(OC)ccc(C)c3s2)CC1.
What is the InChIKey of 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is ZLWSHXFWOPORAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-4-5-14(21)19-8-10-20(11-9-19)17-18-15-13(22-3)7-6-12(2)16(15)23-17/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one?
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 333.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 7540233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).