(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione

C22H29N3O4S — CID 11743485

IUPAC(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C1CCCCC1
InChIInChI=1S/C22H29N3O4S/c1-14(2)12-13-25-19(15-8-4-3-5-9-15)20(26)18(22(25)27)21-23-16-10-6-7-11-17(16)30(28,29)24-21/h6-7,10-11,14-15,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyGGQOCTSLSISLHN-GGYWPGCISA-N
MW431.56 g/mol
LogP3.22
Rot. Bonds5

About (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione

(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione (PubChem CID 11743485) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
PubChem CID11743485
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C1CCCCC1
InChIInChI=1S/C22H29N3O4S/c1-14(2)12-13-25-19(15-8-4-3-5-9-15)20(26)18(22(25)27)21-23-16-10-6-7-11-17(16)30(28,29)24-21/h6-7,10-11,14-15,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,24)/t18?,19-/m0/s1
InChIKeyGGQOCTSLSISLHN-GGYWPGCISA-N
XLogP3.22
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91202685
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
(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-[[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
3-amino-2-tert-butyl-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-2H-pyrrol-5-one
CID 11704127
(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one
CID 118976164
(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
CID 10389522
3-[7-(cyclopentylsulfamoylamino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridine-2,4-dione
CID 10348105
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
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
(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
CID 10004872

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione (CID 11743485) is (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C1CCCCC1.
What is the InChIKey of (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione?
The InChIKey is GGQOCTSLSISLHN-GGYWPGCISA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14(2)12-13-25-19(15-8-4-3-5-9-15)20(26)18(22(25)27)21-23-16-10-6-7-11-17(16)30(28,29)24-21/h6-7,10-11,14-15,18-19H,3-5,8-9,12-13H2,1-2H3,(H,23,24)/t18?,19-/m0/s1.
What are the key properties of (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione?
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione has a molecular weight of 431.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 11743485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).