3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C15H17N3O3S — CID 7771076

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C15H17N3O3S/c1-9-8-22-15(16-9)17-12(19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-3,8,10-11H,4-7H2,1H3,(H,16,17,19)/t10-,11-/m0/s1
InChIKeyIBBABMOZFFJQQE-QWRGUYRKSA-N
MW319.39 g/mol
LogP1.73
Rot. Bonds4

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 7771076) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID7771076
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C15H17N3O3S/c1-9-8-22-15(16-9)17-12(19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-3,8,10-11H,4-7H2,1H3,(H,16,17,19)/t10-,11-/m0/s1
InChIKeyIBBABMOZFFJQQE-QWRGUYRKSA-N
XLogP1.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 7771076) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is IBBABMOZFFJQQE-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9-8-22-15(16-9)17-12(19)6-7-18-13(20)10-4-2-3-5-11(10)14(18)21/h2-3,8,10-11H,4-7H2,1H3,(H,16,17,19)/t10-,11-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 319.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 7771076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).