2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide

C19H23N3O3S — CID 4878536

IUPAC2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23)
InChIKeyZLVJFHLWKIOLPH-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.19
Rot. Bonds6

About 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide

2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 4878536) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID4878536
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23)
InChIKeyZLVJFHLWKIOLPH-UHFFFAOYSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide 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

2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 4791692
3-(4-Methylsulfanyl-phenyl)-1,3-diaza-spiro[4.5]decane-2,4-dione
CID 655058
N-[2-(cyanomethylsulfanyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4883851
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24983130
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2504108
2-{2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl}-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 2423109
2-{6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 4533258
N-(cyclohexylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 16257581
N-[2-(cyanomethylsulfanyl)phenyl]-2-[2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 4882911
4-N-methyl-4-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 16374342
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24981501
2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 25692425

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 4878536) is 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is ZLVJFHLWKIOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-21(11-17(23)20-15-9-5-6-10-16(15)26-2)12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 373.48 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 4878536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).