(2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide

C26H21N3O2S — CID 145224840

About (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 145224840) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 145224840
• Molecular Formula: C26H21N3O2S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.14
• IUPAC Name: (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2cc(-c3ccccc3)ccc2C2OC21
• InChI: InChI=1S/C26H21N3O2S/c30-24(28-26-27-13-14-32-26)22(18-9-5-2-6-10-18)29-16-20-15-19(17-7-3-1-4-8-17)11-12-21(20)23-25(29)31-23/h1-15,22-23,25H,16H2,(H,27,28,30)/t22-,23?,25?/m1/s1
• InChIKey: AEMKHOGKAGEXPV-BJYSPHJKSA-N
• XLogP: 5.40
• TPSA: 57.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 145224840) is (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2cc(-c3ccccc3)ccc2C2OC21.

What is the InChIKey of (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is AEMKHOGKAGEXPV-BJYSPHJKSA-N. The full InChI is InChI=1S/C26H21N3O2S/c30-24(28-26-27-13-14-32-26)22(18-9-5-2-6-10-18)29-16-20-15-19(17-7-3-1-4-8-17)11-12-21(20)23-25(29)31-23/h1-15,22-23,25H,16H2,(H,27,28,30)/t22-,23?,25?/m1/s1.

What are the key properties of (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 439.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 145224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).