(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C15H19N3O3S — CID 2548322

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)s1
InChIInChI=1S/C15H19N3O3S/c1-8-7-16-15(22-8)17-12(19)9(2)18-13(20)10-5-3-4-6-11(10)14(18)21/h7,9-11H,3-6H2,1-2H3,(H,16,17,19)/t9-,10-,11+/m0/s1
InChIKeyOFSDSKZDQDYDHS-GARJFASQSA-N
MW321.40 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 2548322) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID2548322
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)s1
InChIInChI=1S/C15H19N3O3S/c1-8-7-16-15(22-8)17-12(19)9(2)18-13(20)10-5-3-4-6-11(10)14(18)21/h7,9-11H,3-6H2,1-2H3,(H,16,17,19)/t9-,10-,11+/m0/s1
InChIKeyOFSDSKZDQDYDHS-GARJFASQSA-N
XLogP1.95
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 2548322) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@H]3C2=O)s1.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is OFSDSKZDQDYDHS-GARJFASQSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-8-7-16-15(22-8)17-12(19)9(2)18-13(20)10-5-3-4-6-11(10)14(18)21/h7,9-11H,3-6H2,1-2H3,(H,16,17,19)/t9-,10-,11+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 321.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).