[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

C25H26BrN3O2S — CID 174160784

About [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174160784) has the molecular formula C25H26BrN3O2S and a molecular weight of 512.47 g/mol. Its IUPAC name is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174160784
• Molecular Formula: C25H26BrN3O2S
• Molecular Weight: 512.47 g/mol
• Exact Mass: 511.09
• IUPAC Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium
• SMILES: Cc1ccc(Br)nc1C[C@H](N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12
• InChI: InChI=1S/C25H26BrN3O2S/c1-16-13-14-23(26)27-20(16)15-21(29-32(30)25(2,3)4)17-9-5-6-10-18(17)24-19-11-7-8-12-22(19)31-28-24/h5-14,21,29H,15H2,1-4H3/t21-,32?/m0/s1
• InChIKey: IGIPLHLTJHAZHQ-GIFGLUKTSA-N
• XLogP: 6.30
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	6.30
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-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium (CID 174160784) is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is Cc1ccc(Br)nc1C[C@H](N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12.

What is the InChIKey of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is IGIPLHLTJHAZHQ-GIFGLUKTSA-N. The full InChI is InChI=1S/C25H26BrN3O2S/c1-16-13-14-23(26)27-20(16)15-21(29-32(30)25(2,3)4)17-9-5-6-10-18(17)24-19-11-7-8-12-22(19)31-28-24/h5-14,21,29H,15H2,1-4H3/t21-,32?/m0/s1.

What are the key properties of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium?

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(6-bromo-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 512.47 g/mol, XLogP of 6.30, 6 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-3-methyl-2-pyridinyl)ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174160784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).