1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine

C26H35N3O — CID 132557616

About 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine

1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine (PubChem CID 132557616) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine.

Molecular Properties

• Compound Name: 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine
• PubChem CID: 132557616
• Molecular Formula: C26H35N3O
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.28
• IUPAC Name: 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine
• SMILES: C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(C2=N[C@@H](C(C)(C)C)CO2)n1
• InChI: InChI=1S/C26H35N3O/c1-16(2)19-11-9-12-20(17(3)4)24(19)27-18(5)21-13-10-14-22(28-21)25-29-23(15-30-25)26(6,7)8/h9-14,16-17,23H,15H2,1-8H3/b27-18+/t23-/m1/s1
• InChIKey: KPCIBAJDSHSVTG-MORQCWLFSA-N
• XLogP: 6.66
• TPSA: 46.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine?

The IUPAC name of 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine (CID 132557616) is 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine.

What is the SMILES notation for 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine?

The canonical SMILES for 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(C2=N[C@@H](C(C)(C)C)CO2)n1.

What is the InChIKey of 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine?

The InChIKey is KPCIBAJDSHSVTG-MORQCWLFSA-N. The full InChI is InChI=1S/C26H35N3O/c1-16(2)19-11-9-12-20(17(3)4)24(19)27-18(5)21-13-10-14-22(28-21)25-29-23(15-30-25)26(6,7)8/h9-14,16-17,23H,15H2,1-8H3/b27-18+/t23-/m1/s1.

What are the key properties of 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine?

1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine has a molecular weight of 405.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine is sourced from PubChem (CID 132557616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).