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

C21H24N4O4S — CID 22588516

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(26)11-10-20-22-18-4-2-3-5-19(18)30(27,28)23-20/h2-9H,10-15H2,1H3,(H,22,23)
InChIKeyGMWVCTYKOBMSDL-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.34
Rot. Bonds5

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

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 22588516) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID22588516
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)CCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-29-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(26)11-10-20-22-18-4-2-3-5-19(18)30(27,28)23-20/h2-9H,10-15H2,1H3,(H,22,23)
InChIKeyGMWVCTYKOBMSDL-UHFFFAOYSA-N
XLogP2.34
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 22588516) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)CCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GMWVCTYKOBMSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(26)11-10-20-22-18-4-2-3-5-19(18)30(27,28)23-20/h2-9H,10-15H2,1H3,(H,22,23).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 428.51 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 22588516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).