(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C24H30N4O4S — CID 22587532

IUPAC(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21
InChIInChI=1S/C24H30N4O4S/c1-4-5-12-28-18(2)25-33(30,31)23-17-19(10-11-21(23)28)24(29)27-15-13-26(14-16-27)20-8-6-7-9-22(20)32-3/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyYYWUKDXGWXHVNB-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.38
Rot. Bonds6

About (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 22587532) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID22587532
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21
InChIInChI=1S/C24H30N4O4S/c1-4-5-12-28-18(2)25-33(30,31)23-17-19(10-11-21(23)28)24(29)27-15-13-26(14-16-27)20-8-6-7-9-22(20)32-3/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyYYWUKDXGWXHVNB-UHFFFAOYSA-N
XLogP3.38
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-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-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
(3,4-dihydroxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 113199237
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
2,3-dihydro-1H-inden-5-yl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9118183
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770768
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320

Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 22587532) is (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc21.
What is the InChIKey of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is YYWUKDXGWXHVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-5-12-28-18(2)25-33(30,31)23-17-19(10-11-21(23)28)24(29)27-15-13-26(14-16-27)20-8-6-7-9-22(20)32-3/h6-11,17H,4-5,12-16H2,1-3H3.
What are the key properties of (4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 470.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 22587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).