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

C14H15N3O3S — CID 2088521

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C14H15N3O3S/c1-8-7-21-14(15-8)16-11(18)6-17-12(19)9-4-2-3-5-10(9)13(17)20/h2-3,7,9-10H,4-6H2,1H3,(H,15,16,18)/t9-,10-/m0/s1
InChIKeyBMOLVJJHBPDKCU-UWVGGRQHSA-N
MW305.36 g/mol
LogP1.34
Rot. Bonds3

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

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 2088521) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID2088521
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C14H15N3O3S/c1-8-7-21-14(15-8)16-11(18)6-17-12(19)9-4-2-3-5-10(9)13(17)20/h2-3,7,9-10H,4-6H2,1H3,(H,15,16,18)/t9-,10-/m0/s1
InChIKeyBMOLVJJHBPDKCU-UWVGGRQHSA-N
XLogP1.34
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.34
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 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 2088521) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is BMOLVJJHBPDKCU-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-8-7-21-14(15-8)16-11(18)6-17-12(19)9-4-2-3-5-10(9)13(17)20/h2-3,7,9-10H,4-6H2,1H3,(H,15,16,18)/t9-,10-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2088521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).