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

C22H25N3O3S — CID 26011114

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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 26011114) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 26011114
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)s2)c1
• InChI: InChI=1S/C22H25N3O3S/c1-14-5-4-6-15(11-14)12-16-13-23-22(29-16)24-19(26)9-10-25-20(27)17-7-2-3-8-18(17)21(25)28/h4-6,11,13,17-18H,2-3,7-10,12H2,1H3,(H,23,24,26)/t17-,18+
• InChIKey: ZOKJBMYCWAPJPM-HDICACEKSA-N
• XLogP: 3.55
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 26011114) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is Cc1cccc(Cc2cnc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)s2)c1.

What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is ZOKJBMYCWAPJPM-HDICACEKSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-5-4-6-15(11-14)12-16-13-23-22(29-16)24-19(26)9-10-25-20(27)17-7-2-3-8-18(17)21(25)28/h4-6,11,13,17-18H,2-3,7-10,12H2,1H3,(H,23,24,26)/t17-,18+.

What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 411.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 26011114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).