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

C21H23N3O3S — CID 7540160

IUPAC[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-7-8-17(27-3)18-19(14)28-21(22-18)24-11-9-23(10-12-24)20(25)15-5-4-6-16(13-15)26-2/h4-8,13H,9-12H2,1-3H3
InChIKeyWJGAQWGJQCWEFE-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.58
Rot. Bonds4

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

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 7540160) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID7540160
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1
InChIInChI=1S/C21H23N3O3S/c1-14-7-8-17(27-3)18-19(14)28-21(22-18)24-11-9-23(10-12-24)20(25)15-5-4-6-16(13-15)26-2/h4-8,13H,9-12H2,1-3H3
InChIKeyWJGAQWGJQCWEFE-UHFFFAOYSA-N
XLogP3.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 41116747
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110710958
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
[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
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7540233
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 [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 7540160) is [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(c3nc4c(OC)ccc(C)c4s3)CC2)c1.
What is the InChIKey of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is WJGAQWGJQCWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-7-8-17(27-3)18-19(14)28-21(22-18)24-11-9-23(10-12-24)20(25)15-5-4-6-16(13-15)26-2/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 397.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 7540160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).