1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one

C19H22N4O3S2 — CID 24734487

IUPAC1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-2-19(24)23-9-7-22(8-10-23)13-18-20-15-6-5-14(16-4-3-11-27-16)12-17(15)28(25,26)21-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,20,21)
InChIKeyLHZKKZBKHUNROQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.48
Rot. Bonds4

About 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one

1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 24734487) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID24734487
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1
InChIInChI=1S/C19H22N4O3S2/c1-2-19(24)23-9-7-22(8-10-23)13-18-20-15-6-5-14(16-4-3-11-27-16)12-17(15)28(25,26)21-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,20,21)
InChIKeyLHZKKZBKHUNROQ-UHFFFAOYSA-N
XLogP2.48
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 24734494
1,3-benzodioxol-5-yl-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]methanone
CID 24734481
7-thiophen-2-yl-3-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734534
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 24734468
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 24733944
1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 167799336
3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734055
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320
N,N-dimethyl-1-propanoyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231225
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one (CID 24734487) is 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CC2=NS(=O)(=O)c3cc(-c4cccs4)ccc3N2)CC1.
What is the InChIKey of 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is LHZKKZBKHUNROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-2-19(24)23-9-7-22(8-10-23)13-18-20-15-6-5-14(16-4-3-11-27-16)12-17(15)28(25,26)21-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,20,21).
What are the key properties of 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one?
1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 418.54 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24734487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).