N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C21H19N3O4S — CID 43859528

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc1C
InChIInChI=1S/C21H19N3O4S/c1-11-17(12(2)25)29-21(22-11)23-18(26)13-7-9-14(10-8-13)24-19(27)15-5-3-4-6-16(15)20(24)28/h3-4,7-10,15-16H,5-6H2,1-2H3,(H,22,23,26)
InChIKeyODAASYMFOMIJDQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.36
Rot. Bonds4

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 43859528) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID43859528
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc1C
InChIInChI=1S/C21H19N3O4S/c1-11-17(12(2)25)29-21(22-11)23-18(26)13-7-9-14(10-8-13)24-19(27)15-5-3-4-6-16(15)20(24)28/h3-4,7-10,15-16H,5-6H2,1-2H3,(H,22,23,26)
InChIKeyODAASYMFOMIJDQ-UHFFFAOYSA-N
XLogP3.36
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-propan-2-ylbenzamide
CID 1406508
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565329
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 41038013
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 2324013
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19133871
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 43859543
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 43859528) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is CC(=O)c1sc(NC(=O)c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is ODAASYMFOMIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-11-17(12(2)25)29-21(22-11)23-18(26)13-7-9-14(10-8-13)24-19(27)15-5-3-4-6-16(15)20(24)28/h3-4,7-10,15-16H,5-6H2,1-2H3,(H,22,23,26).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 409.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 43859528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).