4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine

C26H30N5OS2+ — CID 124881812

About 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine

4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine (PubChem CID 124881812) has the molecular formula C26H30N5OS2+ and a molecular weight of 492.69 g/mol. Its IUPAC name is 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine
• PubChem CID: 124881812
• Molecular Formula: C26H30N5OS2+
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.19
• IUPAC Name: 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine
• SMILES: C[C@@H]1C[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)C[C@H](C)O1
• InChI: InChI=1S/C26H30N5OS2/c1-19-13-31(14-20(2)32-19,15-23-17-33-25(29-23)27-21-9-5-3-6-10-21)16-24-18-34-26(30-24)28-22-11-7-4-8-12-22/h3-12,17-20H,13-16H2,1-2H3,(H,27,29)(H,28,30)/q+1/t19-,20+
• InChIKey: PKHJRGKDMOIZLS-BGYRXZFFSA-N
• XLogP: 6.41
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine?

The IUPAC name of 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine (CID 124881812) is 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine is C[C@@H]1C[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)C[C@H](C)O1.

What is the InChIKey of 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine?

The InChIKey is PKHJRGKDMOIZLS-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H30N5OS2/c1-19-13-31(14-20(2)32-19,15-23-17-33-25(29-23)27-21-9-5-3-6-10-21)16-24-18-34-26(30-24)28-22-11-7-4-8-12-22/h3-12,17-20H,13-16H2,1-2H3,(H,27,29)(H,28,30)/q+1/t19-,20+.

What are the key properties of 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine?

4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine has a molecular weight of 492.69 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,6R)-4-[(2-anilino-1,3-thiazol-4-yl)methyl]-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-N-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 124881812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).