[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C23H23N5O3S — CID 46355301

IUPAC[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H23N5O3S/c29-23(28-15-13-27(14-16-28)21-7-3-4-12-24-21)18-10-8-17(9-11-18)22-25-19-5-1-2-6-20(19)32(30,31)26-22/h1-12,22,25-26H,13-16H2
InChIKeyCBBJGXQTYCPTDV-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.45
Rot. Bonds3

About [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 46355301) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID46355301
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H23N5O3S/c29-23(28-15-13-27(14-16-28)21-7-3-4-12-24-21)18-10-8-17(9-11-18)22-25-19-5-1-2-6-20(19)32(30,31)26-22/h1-12,22,25-26H,13-16H2
InChIKeyCBBJGXQTYCPTDV-UHFFFAOYSA-N
XLogP2.45
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
CID 92876180
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109154550
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
(3-pyrazolidin-4-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 133108023
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
cyclopropyl-[4-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenoxy]piperidin-1-yl]methanone
CID 42194632
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(3-bromo-5-chlorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110414643
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109044082

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 46355301) is [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is CBBJGXQTYCPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-23(28-15-13-27(14-16-28)21-7-3-4-12-24-21)18-10-8-17(9-11-18)22-25-19-5-1-2-6-20(19)32(30,31)26-22/h1-12,22,25-26H,13-16H2.
What are the key properties of [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 449.54 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46355301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).