(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole

C25H39NO2 — CID 11463295

IUPAC(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCC[C@@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)22-20-27-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeyCYNUHQPJQCUHFI-HJOGWXRNSA-N
MW385.59 g/mol
LogP6.69
Rot. Bonds15

About (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 11463295) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID11463295
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCC[C@@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)22-20-27-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeyCYNUHQPJQCUHFI-HJOGWXRNSA-N
XLogP6.69
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole (CID 11463295) is (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCCC[C@@H]1O[C@H]1[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is CYNUHQPJQCUHFI-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(28-23)22-20-27-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 385.59 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-phenyl-4-[(2S,3S)-3-tetradecyloxiran-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11463295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).