4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

C27H29N3O5S — CID 12044210

About 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol

4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (PubChem CID 12044210) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.

Molecular Properties

• Compound Name: 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
• PubChem CID: 12044210
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
• SMILES: O=S(Cc1noc(Cc2ccccc2)n1)c1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
• InChI: InChI=1S/C27H29N3O5S/c31-22-8-10-24(11-9-22)34-18-23(32)17-28-15-14-20-6-12-25(13-7-20)36(33)19-26-29-27(35-30-26)16-21-4-2-1-3-5-21/h1-13,23,28,31-32H,14-19H2/t23-,36?/m0/s1
• InChIKey: DDKLWBOLHOVNNS-IRUXJXNPSA-N
• XLogP: 3.25
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
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 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?

The IUPAC name of 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol (CID 12044210) is 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol.

What is the SMILES notation for 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?

The canonical SMILES for 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is O=S(Cc1noc(Cc2ccccc2)n1)c1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1.

What is the InChIKey of 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?

The InChIKey is DDKLWBOLHOVNNS-IRUXJXNPSA-N. The full InChI is InChI=1S/C27H29N3O5S/c31-22-8-10-24(11-9-22)34-18-23(32)17-28-15-14-20-6-12-25(13-7-20)36(33)19-26-29-27(35-30-26)16-21-4-2-1-3-5-21/h1-13,23,28,31-32H,14-19H2/t23-,36?/m0/s1.

What are the key properties of 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol?

4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol has a molecular weight of 507.61 g/mol, XLogP of 3.25, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-3-[2-[4-[(5-benzyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol is sourced from PubChem (CID 12044210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).