1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one

C21H23FN4O3S — CID 46279823

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
SMILESCc1ccc2c(c1)NC(CCC(=O)N1CCN(c3ccccc3F)CC1)=NS2(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-15-6-7-19-17(14-15)23-20(24-30(19,28)29)8-9-21(27)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyUWNANHLRYNKNKW-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one (PubChem CID 46279823) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
PubChem CID46279823
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
SMILESCc1ccc2c(c1)NC(CCC(=O)N1CCN(c3ccccc3F)CC1)=NS2(=O)=O
InChIInChI=1S/C21H23FN4O3S/c1-15-6-7-19-17(14-15)23-20(24-30(19,28)29)8-9-21(27)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-7,14H,8-13H2,1H3,(H,23,24)
InChIKeyUWNANHLRYNKNKW-UHFFFAOYSA-N
XLogP2.78
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one with MolForge

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
CID 20902319
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
CID 20921930
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320
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CID 110332735
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
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N-(2,5-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
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1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]sulfanylethanone
CID 50840461
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2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one (CID 46279823) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one is Cc1ccc2c(c1)NC(CCC(=O)N1CCN(c3ccccc3F)CC1)=NS2(=O)=O.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one?
The InChIKey is UWNANHLRYNKNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-15-6-7-19-17(14-15)23-20(24-30(19,28)29)8-9-21(27)26-12-10-25(11-13-26)18-5-3-2-4-16(18)22/h2-7,14H,8-13H2,1H3,(H,23,24).
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one has a molecular weight of 430.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one is sourced from PubChem (CID 46279823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).