2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride

C22H28Cl2N4O4S — CID 21264558

About 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride

2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 21264558) has the molecular formula C22H28Cl2N4O4S and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride
• PubChem CID: 21264558
• Molecular Formula: C22H28Cl2N4O4S
• Molecular Weight: 515.46 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.Nc1nc(C(O)C(=O)Nc2ccc(CCNCC(O)COc3ccccc3)cc2)cs1
• InChI: InChI=1S/C22H26N4O4S.2ClH/c23-22-26-19(14-31-22)20(28)21(29)25-16-8-6-15(7-9-16)10-11-24-12-17(27)13-30-18-4-2-1-3-5-18;;/h1-9,14,17,20,24,27-28H,10-13H2,(H2,23,26)(H,25,29);2*1H
• InChIKey: BKHFKAYRFZNHFE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 129.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride (CID 21264558) is 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride is Cl.Cl.Nc1nc(C(O)C(=O)Nc2ccc(CCNCC(O)COc3ccccc3)cc2)cs1.

What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

The InChIKey is BKHFKAYRFZNHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.2ClH/c23-22-26-19(14-31-22)20(28)21(29)25-16-8-6-15(7-9-16)10-11-24-12-17(27)13-30-18-4-2-1-3-5-18;;/h1-9,14,17,20,24,27-28H,10-13H2,(H2,23,26)(H,25,29);2*1H.

What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride?

2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 515.46 g/mol, XLogP of 2.81, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxy-N-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 21264558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).