[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium

C23H22BrN3O2S — CID 174160765

About [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium (PubChem CID 174160765) has the molecular formula C23H22BrN3O2S and a molecular weight of 484.42 g/mol. Its IUPAC name is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium.

Molecular Properties

• Compound Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium
• PubChem CID: 174160765
• Molecular Formula: C23H22BrN3O2S
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.06
• IUPAC Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium
• SMILES: CC(C)[S+]([O-])N[C@@H](Cc1cccc(Br)n1)c1ccccc1-c1noc2ccccc12
• InChI: InChI=1S/C23H22BrN3O2S/c1-15(2)30(28)27-20(14-16-8-7-13-22(24)25-16)17-9-3-4-10-18(17)23-19-11-5-6-12-21(19)29-26-23/h3-13,15,20,27H,14H2,1-2H3/t20-,30?/m0/s1
• InChIKey: SFTCPEMSTHUNGC-JGZNSJETSA-N
• XLogP: 5.60
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium?

The IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium (CID 174160765) is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium.

What is the SMILES notation for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium?

The canonical SMILES for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium is CC(C)[S+]([O-])N[C@@H](Cc1cccc(Br)n1)c1ccccc1-c1noc2ccccc12.

What is the InChIKey of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium?

The InChIKey is SFTCPEMSTHUNGC-JGZNSJETSA-N. The full InChI is InChI=1S/C23H22BrN3O2S/c1-15(2)30(28)27-20(14-16-8-7-13-22(24)25-16)17-9-3-4-10-18(17)23-19-11-5-6-12-21(19)29-26-23/h3-13,15,20,27H,14H2,1-2H3/t20-,30?/m0/s1.

What are the key properties of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium?

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium has a molecular weight of 484.42 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-2-pyridinyl)ethyl]amino]-oxido-propan-2-ylsulfanium is sourced from PubChem (CID 174160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).