[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C27H31N5O5 — CID 23748574

About [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23748574) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 23748574
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• SMILES: C=CC[C@@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C27H31N5O5/c1-2-12-27(26(34)32-13-17-35-18-14-32)24(23-7-4-3-6-21(23)19-29-31-28)37-25(30-27)20-8-10-22(11-9-20)36-16-5-15-33/h2-4,6-11,24,33H,1,5,12-19H2/t24-,27-/m1/s1
• InChIKey: SZYHMPISZUAREI-SHQCIBLASA-N
• XLogP: 3.95
• TPSA: 129.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23748574) is [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is C=CC[C@@]1(C(=O)N2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

What is the InChIKey of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is SZYHMPISZUAREI-SHQCIBLASA-N. The full InChI is InChI=1S/C27H31N5O5/c1-2-12-27(26(34)32-13-17-35-18-14-32)24(23-7-4-3-6-21(23)19-29-31-28)37-25(30-27)20-8-10-22(11-9-20)36-16-5-15-33/h2-4,6-11,24,33H,1,5,12-19H2/t24-,27-/m1/s1.

What are the key properties of [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 505.58 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23748574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).