2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide

C24H23N3OS — CID 22465294

About 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide

2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 22465294) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 22465294
• Molecular Formula: C24H23N3OS
• Molecular Weight: 401.54 g/mol
• Exact Mass: 401.16
• IUPAC Name: 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide
• SMILES: C#Cc1ccccc1C(CC1CCCC1)C(=O)Nc1nccs1.c1cc2cc-2n1
• InChI: InChI=1S/C19H20N2OS.C5H3N/c1-2-15-9-5-6-10-16(15)17(13-14-7-3-4-8-14)18(22)21-19-20-11-12-23-19;1-2-6-5-3-4(1)5/h1,5-6,9-12,14,17H,3-4,7-8,13H2,(H,20,21,22);1-3H
• InChIKey: CASLAFYCXGDWEN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide (CID 22465294) is 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide is C#Cc1ccccc1C(CC1CCCC1)C(=O)Nc1nccs1.c1cc2cc-2n1.

What is the InChIKey of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is CASLAFYCXGDWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS.C5H3N/c1-2-15-9-5-6-10-16(15)17(13-14-7-3-4-8-14)18(22)21-19-20-11-12-23-19;1-2-6-5-3-4(1)5/h1,5-6,9-12,14,17H,3-4,7-8,13H2,(H,20,21,22);1-3H.

What are the key properties of 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide?

2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 401.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azabicyclo[3.1.0]hexa-1,3,5-triene;3-cyclopentyl-2-(2-ethynylphenyl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 22465294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).