2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile

C24H23N5O5S — CID 10141373

IUPAC2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C24H23N5O5S/c1-15(2)11-12-28-22(30)20(21-26-18-9-5-6-10-19(18)35(33,34)27-21)23(31)29(24(28)32)14-17-8-4-3-7-16(17)13-25/h3-10,15,20H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyWESJMHFQPABEAC-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.72
Rot. Bonds6

About 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile

2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile (PubChem CID 10141373) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
PubChem CID10141373
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC Name2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C24H23N5O5S/c1-15(2)11-12-28-22(30)20(21-26-18-9-5-6-10-19(18)35(33,34)27-21)23(31)29(24(28)32)14-17-8-4-3-7-16(17)13-25/h3-10,15,20H,11-12,14H2,1-2H3,(H,26,27)
InChIKeyWESJMHFQPABEAC-UHFFFAOYSA-N
XLogP2.72
TPSA140.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione
CID 10173700
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
CID 10025872
2-[(3-methyl-2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 82156967
1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1,8-naphthyridine-2,4-dione
CID 11756432
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinazoline-2,4-dione
CID 11538841
6-fluoro-3-(8-hydroxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)quinoline-2,4-dione
CID 10095037
2-[(2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 62875457
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-7-hydroxy-4-(3-methylbutyl)-4-azaspiro[2.4]hept-6-en-5-one
CID 135465447
3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
CID 10348105
2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
CID 135438359

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile (CID 10141373) is 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile?
The InChIKey is WESJMHFQPABEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-15(2)11-12-28-22(30)20(21-26-18-9-5-6-10-19(18)35(33,34)27-21)23(31)29(24(28)32)14-17-8-4-3-7-16(17)13-25/h3-10,15,20H,11-12,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile?
2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile has a molecular weight of 493.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10141373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).