N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

C21H21N3O3S — CID 4682616

IUPACN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1C
InChIInChI=1S/C21H21N3O3S/c1-12-7-8-14(9-13(12)2)17-11-28-21(22-17)23-18(25)10-24-19(26)15-5-3-4-6-16(15)20(24)27/h3-4,7-9,11,15-16H,5-6,10H2,1-2H3,(H,22,23,25)
InChIKeyHWXSGIONRKONNM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.32
Rot. Bonds4

About N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 4682616) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID4682616
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1C
InChIInChI=1S/C21H21N3O3S/c1-12-7-8-14(9-13(12)2)17-11-28-21(22-17)23-18(25)10-24-19(26)15-5-3-4-6-16(15)20(24)27/h3-4,7-9,11,15-16H,5-6,10H2,1-2H3,(H,22,23,25)
InChIKeyHWXSGIONRKONNM-UHFFFAOYSA-N
XLogP3.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.32
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'}

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2092148
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 98384975
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 2090365
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119716
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 2119714
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 51629679
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 22197615
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8569722
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 8912412
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8748330
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(5-chloro-1-benzofuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 51513875
2-(4-benzylpiperazin-1-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 22198175

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 4682616) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is Cc1ccc(-c2csc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)n2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is HWXSGIONRKONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-7-8-14(9-13(12)2)17-11-28-21(22-17)23-18(25)10-24-19(26)15-5-3-4-6-16(15)20(24)27/h3-4,7-9,11,15-16H,5-6,10H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 4682616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).