[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium

C26H29N3O2S — CID 174200828

About [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174200828) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium
• PubChem CID: 174200828
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium
• SMILES: CCC(c1ccccn1)[C@H](N[S+]([O-])C(C)(C)C)c1ccccc1-c1noc2ccccc12
• InChI: InChI=1S/C26H29N3O2S/c1-5-18(22-15-10-11-17-27-22)25(29-32(30)26(2,3)4)20-13-7-6-12-19(20)24-21-14-8-9-16-23(21)31-28-24/h6-18,25,29H,5H2,1-4H3/t18?,25-,32?/m0/s1
• InChIKey: CEEICPMDNQVTSV-WGVQCCMTSA-N
• XLogP: 6.18
• TPSA: 74.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium?

The IUPAC name of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium (CID 174200828) is [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium.

What is the SMILES notation for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium?

The canonical SMILES for [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium is CCC(c1ccccn1)[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-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium?

The InChIKey is CEEICPMDNQVTSV-WGVQCCMTSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-5-18(22-15-10-11-17-27-22)25(29-32(30)26(2,3)4)20-13-7-6-12-19(20)24-21-14-8-9-16-23(21)31-28-24/h6-18,25,29H,5H2,1-4H3/t18?,25-,32?/m0/s1.

What are the key properties of [[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium?

[[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 447.60 g/mol, XLogP of 6.18, 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-pyridin-2-ylbutyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174200828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).