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

C29H34Cl2N4O3S — CID 57386357

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

2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 57386357) has the molecular formula C29H34Cl2N4O3S and a molecular weight of 589.59 g/mol. Its IUPAC name is 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• PubChem CID: 57386357
• Molecular Formula: C29H34Cl2N4O3S
• Molecular Weight: 589.59 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(Cc1csc(NCc2ccccc2)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
• InChI: InChI=1S/C29H32N4O3S.2ClH/c34-26(20-36-27-9-5-2-6-10-27)19-30-16-15-22-11-13-24(14-12-22)32-28(35)17-25-21-37-29(33-25)31-18-23-7-3-1-4-8-23;;/h1-14,21,26,30,34H,15-20H2,(H,31,33)(H,32,35);2*1H/t26-;;/m0../s1
• InChIKey: PIPAZNBVKMRTJH-ROPHLPQBSA-N
• XLogP: 5.35
• TPSA: 95.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride (CID 57386357) is 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

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

The canonical SMILES for 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride is Cl.Cl.O=C(Cc1csc(NCc2ccccc2)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.

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

The InChIKey is PIPAZNBVKMRTJH-ROPHLPQBSA-N. The full InChI is InChI=1S/C29H32N4O3S.2ClH/c34-26(20-36-27-9-5-2-6-10-27)19-30-16-15-22-11-13-24(14-12-22)32-28(35)17-25-21-37-29(33-25)31-18-23-7-3-1-4-8-23;;/h1-14,21,26,30,34H,15-20H2,(H,31,33)(H,32,35);2*1H/t26-;;/m0../s1.

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

2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 589.59 g/mol, XLogP of 5.35, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(benzylamino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 57386357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).