4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C24H30N4O4S — CID 5113322

IUPAC4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C24H30N4O4S/c1-24(2,16-22-25-20-6-4-5-7-21(20)33(30,31)26-22)17-23(29)28-14-12-27(13-15-28)18-8-10-19(32-3)11-9-18/h4-11H,12-17H2,1-3H3,(H,25,26)
InChIKeyKCNHYRAECYSSGF-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.36
Rot. Bonds6

About 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 5113322) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID5113322
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C24H30N4O4S/c1-24(2,16-22-25-20-6-4-5-7-21(20)33(30,31)26-22)17-23(29)28-14-12-27(13-15-28)18-8-10-19(32-3)11-9-18/h4-11H,12-17H2,1-3H3,(H,25,26)
InChIKeyKCNHYRAECYSSGF-UHFFFAOYSA-N
XLogP3.36
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
CID 50815505
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 5113322) is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(N2CCN(C(=O)CC(C)(C)CC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1.
What is the InChIKey of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KCNHYRAECYSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-24(2,16-22-25-20-6-4-5-7-21(20)33(30,31)26-22)17-23(29)28-14-12-27(13-15-28)18-8-10-19(32-3)11-9-18/h4-11H,12-17H2,1-3H3,(H,25,26).
What are the key properties of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 470.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 5113322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).