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

C29H31Cl2N5O3S — CID 142676003

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

2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride (PubChem CID 142676003) has the molecular formula C29H31Cl2N5O3S and a molecular weight of 600.57 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• PubChem CID: 142676003
• Molecular Formula: C29H31Cl2N5O3S
• Molecular Weight: 600.57 g/mol
• Exact Mass: 599.15
• IUPAC Name: 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.N#Cc1cccc(Nc2nc(CC(=O)Nc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)cs2)c1
• InChI: InChI=1S/C29H29N5O3S.2ClH/c30-17-22-5-4-6-24(15-22)33-29-34-25(20-38-29)16-28(36)32-23-11-9-21(10-12-23)13-14-31-18-26(35)19-37-27-7-2-1-3-8-27;;/h1-12,15,20,26,31,35H,13-14,16,18-19H2,(H,32,36)(H,33,34);2*1H/t26-;;/m0../s1
• InChIKey: SNIGQYOEMXQOLK-ROPHLPQBSA-N
• XLogP: 5.36
• TPSA: 119.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
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-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

The IUPAC name of 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride (CID 142676003) is 2-[2-(3-cyanoanilino)-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-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride is Cl.Cl.N#Cc1cccc(Nc2nc(CC(=O)Nc3ccc(CCNC[C@H](O)COc4ccccc4)cc3)cs2)c1.

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

The InChIKey is SNIGQYOEMXQOLK-ROPHLPQBSA-N. The full InChI is InChI=1S/C29H29N5O3S.2ClH/c30-17-22-5-4-6-24(15-22)33-29-34-25(20-38-29)16-28(36)32-23-11-9-21(10-12-23)13-14-31-18-26(35)19-37-27-7-2-1-3-8-27;;/h1-12,15,20,26,31,35H,13-14,16,18-19H2,(H,32,36)(H,33,34);2*1H/t26-;;/m0../s1.

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

2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride has a molecular weight of 600.57 g/mol, XLogP of 5.36, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyanoanilino)-1,3-thiazol-4-yl]-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 142676003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).