[(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

C30H31N5O5 — CID 23777083

About [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone

[(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 23777083) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• PubChem CID: 23777083
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C30H31N5O5/c31-34-33-26-10-5-4-9-25(26)27-30(21-22-7-2-1-3-8-22,29(37)35-15-19-38-20-16-35)32-28(40-27)23-11-13-24(14-12-23)39-18-6-17-36/h1-5,7-14,27,36H,6,15-21H2/t27-,30-/m0/s1
• InChIKey: VLBAZIRRDWSQQB-FIBWVYCGSA-N
• XLogP: 4.75
• TPSA: 129.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.75
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone (CID 23777083) is [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)N1CCOCC1.

What is the InChIKey of [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

The InChIKey is VLBAZIRRDWSQQB-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H31N5O5/c31-34-33-26-10-5-4-9-25(26)27-30(21-22-7-2-1-3-8-22,29(37)35-15-19-38-20-16-35)32-28(40-27)23-11-13-24(14-12-23)39-18-6-17-36/h1-5,7-14,27,36H,6,15-21H2/t27-,30-/m0/s1.

What are the key properties of [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone?

[(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 541.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23777083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).