[(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

C31H32BrN5O4 — CID 23947954

About [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone

[(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23947954) has the molecular formula C31H32BrN5O4 and a molecular weight of 618.53 g/mol. Its IUPAC name is [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• PubChem CID: 23947954
• Molecular Formula: C31H32BrN5O4
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.16
• IUPAC Name: [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)N1CCCCC1
• InChI: InChI=1S/C31H32BrN5O4/c32-26-11-4-2-9-23(26)21-31(30(39)37-17-6-1-7-18-37)28(25-10-3-5-12-27(25)35-36-33)41-29(34-31)22-13-15-24(16-14-22)40-20-8-19-38/h2-5,9-16,28,38H,1,6-8,17-21H2/t28-,31-/m1/s1
• InChIKey: VNYOHFXHVPPLAS-GRKNLSHJSA-N
• XLogP: 6.66
• TPSA: 120.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 23947954) is [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccccc1Br)C(=O)N1CCCCC1.

What is the InChIKey of [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The InChIKey is VNYOHFXHVPPLAS-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H32BrN5O4/c32-26-11-4-2-9-23(26)21-31(30(39)37-17-6-1-7-18-37)28(25-10-3-5-12-27(25)35-36-33)41-29(34-31)22-13-15-24(16-14-22)40-20-8-19-38/h2-5,9-16,28,38H,1,6-8,17-21H2/t28-,31-/m1/s1.

What are the key properties of [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

[(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 618.53 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23947954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).