2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide

C35H41N7O2S2 — CID 70163922

About 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide

2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 70163922) has the molecular formula C35H41N7O2S2 and a molecular weight of 655.89 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 70163922
• Molecular Formula: C35H41N7O2S2
• Molecular Weight: 655.89 g/mol
• Exact Mass: 655.28
• IUPAC Name: 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(-c2ncc(C(=O)N[C@H]3CN4CCC3CC4)s2)c1.Nc1ccccc1-c1ncc(C(=O)N[C@H]2CN3CCC2CC3)s1
• InChI: InChI=1S/C18H21N3OS.C17H20N4OS/c1-12-3-2-4-14(9-12)18-19-10-16(23-18)17(22)20-15-11-21-7-5-13(15)6-8-21;18-13-4-2-1-3-12(13)17-19-9-15(23-17)16(22)20-14-10-21-7-5-11(14)6-8-21/h2-4,9-10,13,15H,5-8,11H2,1H3,(H,20,22);1-4,9,11,14H,5-8,10,18H2,(H,20,22)/t15-;14-/m00/s1
• InChIKey: FEJWHMIVYMXQQE-WMISSQJSSA-N
• XLogP: 5.16
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.89
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide (CID 70163922) is 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(-c2ncc(C(=O)N[C@H]3CN4CCC3CC4)s2)c1.Nc1ccccc1-c1ncc(C(=O)N[C@H]2CN3CCC2CC3)s1.

What is the InChIKey of 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is FEJWHMIVYMXQQE-WMISSQJSSA-N. The full InChI is InChI=1S/C18H21N3OS.C17H20N4OS/c1-12-3-2-4-14(9-12)18-19-10-16(23-18)17(22)20-15-11-21-7-5-13(15)6-8-21;18-13-4-2-1-3-12(13)17-19-9-15(23-17)16(22)20-14-10-21-7-5-11(14)6-8-21/h2-4,9-10,13,15H,5-8,11H2,1H3,(H,20,22);1-4,9,11,14H,5-8,10,18H2,(H,20,22)/t15-;14-/m00/s1.

What are the key properties of 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide?

2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 655.89 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-thiazole-5-carboxamide;N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(3-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).