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

C26H28N4O3S — CID 92876180

IUPAC[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc([C@@H]4Nc5ccccc5S(=O)(=O)N4)cc3)CC2)c(C)c1
InChIInChI=1S/C26H28N4O3S/c1-18-7-12-23(19(2)17-18)29-13-15-30(16-14-29)26(31)21-10-8-20(9-11-21)25-27-22-5-3-4-6-24(22)34(32,33)28-25/h3-12,17,25,27-28H,13-16H2,1-2H3/t25-/m1/s1
InChIKeyKHTFYLSWXZMCLQ-RUZDIDTESA-N
MW476.60 g/mol
LogP3.67
Rot. Bonds3

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

[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone (PubChem CID 92876180) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
PubChem CID92876180
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc([C@@H]4Nc5ccccc5S(=O)(=O)N4)cc3)CC2)c(C)c1
InChIInChI=1S/C26H28N4O3S/c1-18-7-12-23(19(2)17-18)29-13-15-30(16-14-29)26(31)21-10-8-20(9-11-21)25-27-22-5-3-4-6-24(22)34(32,33)28-25/h3-12,17,25,27-28H,13-16H2,1-2H3/t25-/m1/s1
InChIKeyKHTFYLSWXZMCLQ-RUZDIDTESA-N
XLogP3.67
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 46355301
(4-bromophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484623
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)methanone
CID 53086411
(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
(4-bromo-3-methylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484693
(3,4-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822759
(4S)-1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4-hydroxypyrrolidin-2-one
CID 71252641
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71251911
[4-(2-cyclopropyl-4-methylphenyl)piperazin-1-yl]-(4-methylphenyl)methanone;ethane
CID 143982822
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(4-ethylimidazol-4-yl)phenyl]methanone
CID 175383145
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113079474

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The IUPAC name of [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) is [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is Cc1ccc(N2CCN(C(=O)c3ccc([C@@H]4Nc5ccccc5S(=O)(=O)N4)cc3)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
The InChIKey is KHTFYLSWXZMCLQ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-7-12-23(19(2)17-18)29-13-15-30(16-14-29)26(31)21-10-8-20(9-11-21)25-27-22-5-3-4-6-24(22)34(32,33)28-25/h3-12,17,25,27-28H,13-16H2,1-2H3/t25-/m1/s1.
What are the key properties of [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone?
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone has a molecular weight of 476.60 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]phenyl]methanone is sourced from PubChem (CID 92876180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).