2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C19H19N3O3S — CID 51576091

IUPAC2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O)Nc1nccs1
InChIInChI=1S/C19H19N3O3S/c23-16(21-19-20-8-9-26-19)11-22-17(24)14-7-6-13(10-15(14)18(22)25)12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H,20,21,23)/t13-,14-,15-/m1/s1
InChIKeyQSTRLSJWNRPPJH-RBSFLKMASA-N
MW369.45 g/mol
LogP2.65
Rot. Bonds4

About 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 51576091) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID51576091
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O)Nc1nccs1
InChIInChI=1S/C19H19N3O3S/c23-16(21-19-20-8-9-26-19)11-22-17(24)14-7-6-13(10-15(14)18(22)25)12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H,20,21,23)/t13-,14-,15-/m1/s1
InChIKeyQSTRLSJWNRPPJH-RBSFLKMASA-N
XLogP2.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-naphthalen-1-ylacetamide
CID 7480936
2-(1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 2969778
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1382338
2-[(3R)-3-pyridin-4-ylpiperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 125143187
2-[4-(2-fluorophenyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16674348
2-(1-benzyl-2,5-dioxoimidazolidin-4-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110210445
2-[(5Z)-2,4-dioxo-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16632434
2-(2,5-dimethylpyrrol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110688880
(2S,3aS,7aS)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678314
N-[(1R,5R)-9-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98111259
2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16633026
2-(2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17450343

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 51576091) is 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O)Nc1nccs1.
What is the InChIKey of 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QSTRLSJWNRPPJH-RBSFLKMASA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-16(21-19-20-8-9-26-19)11-22-17(24)14-7-6-13(10-15(14)18(22)25)12-4-2-1-3-5-12/h1-5,8-9,13-15H,6-7,10-11H2,(H,20,21,23)/t13-,14-,15-/m1/s1.
What are the key properties of 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 369.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 51576091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).