2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide

C21H19N3O4S — CID 51513965

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)c1sc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-12(25)18-17(13-7-3-2-4-8-13)23-21(29-18)22-16(26)11-24-19(27)14-9-5-6-10-15(14)20(24)28/h2-8,14-15H,9-11H2,1H3,(H,22,23,26)/t14-,15-/m1/s1
InChIKeyHNNCQLGPZUPZIA-HUUCEWRRSA-N
MW409.47 g/mol
LogP2.90
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 51513965) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID51513965
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCC(=O)c1sc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O4S/c1-12(25)18-17(13-7-3-2-4-8-13)23-21(29-18)22-16(26)11-24-19(27)14-9-5-6-10-15(14)20(24)28/h2-8,14-15H,9-11H2,1H3,(H,22,23,26)/t14-,15-/m1/s1
InChIKeyHNNCQLGPZUPZIA-HUUCEWRRSA-N
XLogP2.90
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.90
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

ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566717
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 43000456
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 31288202
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 92738385
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 46528559
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-bromophenyl)acetamide
CID 26196726
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 18586093
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
N-[3-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 26196521
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 7920283
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 55575215

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide (CID 51513965) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide is CC(=O)c1sc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc1-c1ccccc1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is HNNCQLGPZUPZIA-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12(25)18-17(13-7-3-2-4-8-13)23-21(29-18)22-16(26)11-24-19(27)14-9-5-6-10-15(14)20(24)28/h2-8,14-15H,9-11H2,1H3,(H,22,23,26)/t14-,15-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 409.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 51513965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).