4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide

C19H15N3O3S — CID 98122992

About 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 98122992) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 98122992
• Molecular Formula: C19H15N3O3S
• Molecular Weight: 365.41 g/mol
• Exact Mass: 365.08
• IUPAC Name: 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: O=C(Nc1nccs1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1
• InChI: InChI=1S/C19H15N3O3S/c23-16(21-19-20-7-8-26-19)10-3-5-13(6-4-10)22-17(24)14-11-1-2-12(9-11)15(14)18(22)25/h1-8,11-12,14-15H,9H2,(H,20,21,23)/t11-,12-,14-,15-/m0/s1
• InChIKey: WIKTWAVJFCDNKB-JURCDPSOSA-N
• XLogP: 2.71
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.41
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 98122992) is 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1.

What is the InChIKey of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is WIKTWAVJFCDNKB-JURCDPSOSA-N. The full InChI is InChI=1S/C19H15N3O3S/c23-16(21-19-20-7-8-26-19)10-3-5-13(6-4-10)22-17(24)14-11-1-2-12(9-11)15(14)18(22)25/h1-8,11-12,14-15H,9H2,(H,20,21,23)/t11-,12-,14-,15-/m0/s1.

What are the key properties of 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide?

4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 365.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 98122992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).