(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide

C30H31BrN6O5 — CID 23947128

About (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide

(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947128) has the molecular formula C30H31BrN6O5 and a molecular weight of 635.52 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947128
• Molecular Formula: C30H31BrN6O5
• Molecular Weight: 635.52 g/mol
• Exact Mass: 634.15
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1Br)C(=O)NN1CCOCC1
• InChI: InChI=1S/C30H31BrN6O5/c31-25-8-3-1-6-22(25)20-30(29(39)35-37-14-18-40-19-15-37)27(24-7-2-4-9-26(24)34-36-32)42-28(33-30)21-10-12-23(13-11-21)41-17-5-16-38/h1-4,6-13,27,38H,5,14-20H2,(H,35,39)/t27-,30-/m0/s1
• InChIKey: MBIGSSAOXIFWOA-FIBWVYCGSA-N
• XLogP: 5.02
• TPSA: 141.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide (CID 23947128) is (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1Br)C(=O)NN1CCOCC1.

What is the InChIKey of (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is MBIGSSAOXIFWOA-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H31BrN6O5/c31-25-8-3-1-6-22(25)20-30(29(39)35-37-14-18-40-19-15-37)27(24-7-2-4-9-26(24)34-36-32)42-28(33-30)21-10-12-23(13-11-21)41-17-5-16-38/h1-4,6-13,27,38H,5,14-20H2,(H,35,39)/t27-,30-/m0/s1.

What are the key properties of (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 635.52 g/mol, XLogP of 5.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).