(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone

C23H28N4O3S — CID 22587530

IUPAC(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N4O3S/c1-3-4-12-27-18(2)24-31(29,30)22-17-19(10-11-21(22)27)23(28)26-15-13-25(14-16-26)20-8-6-5-7-9-20/h5-11,17H,3-4,12-16H2,1-2H3
InChIKeyISDFXSYWZQVPNR-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.38
Rot. Bonds5

About (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone

(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 22587530) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID22587530
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21
InChIInChI=1S/C23H28N4O3S/c1-3-4-12-27-18(2)24-31(29,30)22-17-19(10-11-21(22)27)23(28)26-15-13-25(14-16-26)20-8-6-5-7-9-20/h5-11,17H,3-4,12-16H2,1-2H3
InChIKeyISDFXSYWZQVPNR-UHFFFAOYSA-N
XLogP3.38
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 22587531
(4-benzylpiperazin-1-yl)-(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)methanone
CID 22587529
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
N-(4-bromo-2-ethyl-6-methylphenyl)-4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801761
N-(3,4-dimethylphenyl)-N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770739
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
CID 118443962
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
(2,3-dimethylquinoxalin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 9032564
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazine-1-carbonyl)-3-pyridinyl]methanone
CID 109104427
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone (CID 22587530) is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc21.
What is the InChIKey of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is ISDFXSYWZQVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-4-12-27-18(2)24-31(29,30)22-17-19(10-11-21(22)27)23(28)26-15-13-25(14-16-26)20-8-6-5-7-9-20/h5-11,17H,3-4,12-16H2,1-2H3.
What are the key properties of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone?
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 440.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 22587530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).