[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone

C20H24N4O3S — CID 53086411

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3Nc4ccccc4S(=O)(=O)N3)CC2)c1
InChIInChI=1S/C20H24N4O3S/c1-14-7-8-15(2)17(13-14)23-9-11-24(12-10-23)20(25)19-21-16-5-3-4-6-18(16)28(26,27)22-19/h3-8,13,19,21-22H,9-12H2,1-2H3
InChIKeyMXSNSYRHLWFIBW-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.68
Rot. Bonds2

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone (PubChem CID 53086411) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
PubChem CID53086411
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3Nc4ccccc4S(=O)(=O)N3)CC2)c1
InChIInChI=1S/C20H24N4O3S/c1-14-7-8-15(2)17(13-14)23-9-11-24(12-10-23)20(25)19-21-16-5-3-4-6-18(16)28(26,27)22-19/h3-8,13,19,21-22H,9-12H2,1-2H3
InChIKeyMXSNSYRHLWFIBW-UHFFFAOYSA-N
XLogP1.68
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-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
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514
2-[4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 46390643
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
1-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 136515730
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 93065582
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[2-[(4-methylphenyl)methyl]cyclopropyl]methanone
CID 161065319
[4-(2,5-dimethylphenyl)piperazin-1-yl]-phenothiazin-10-ylmethanone
CID 23102337

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone (CID 53086411) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone is Cc1ccc(C)c(N2CCN(C(=O)C3Nc4ccccc4S(=O)(=O)N3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone?
The InChIKey is MXSNSYRHLWFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-14-7-8-15(2)17(13-14)23-9-11-24(12-10-23)20(25)19-21-16-5-3-4-6-18(16)28(26,27)22-19/h3-8,13,19,21-22H,9-12H2,1-2H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone has a molecular weight of 400.50 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone is sourced from PubChem (CID 53086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).