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

C32H34BrN5O4 — CID 23777463

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

[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 23777463) has the molecular formula C32H34BrN5O4 and a molecular weight of 632.56 g/mol. Its IUPAC name is [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• PubChem CID: 23777463
• Molecular Formula: C32H34BrN5O4
• Molecular Weight: 632.56 g/mol
• Exact Mass: 631.18
• IUPAC Name: [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
• SMILES: [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C32H34BrN5O4/c33-26-13-9-23(10-14-26)21-32(31(40)38-17-4-1-5-18-38)29(28-8-3-2-7-25(28)22-35-37-34)42-30(36-32)24-11-15-27(16-12-24)41-20-6-19-39/h2-3,7-16,29,39H,1,4-6,17-22H2/t29-,32-/m1/s1
• InChIKey: CSLHREDKYKUVDP-QLWXXVCSSA-N
• XLogP: 6.53
• TPSA: 120.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.56
LogP ≤ 5	6.53
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-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone (CID 23777463) is [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-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-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is [N-]=[N+]=NCc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(Cc1ccc(Br)cc1)C(=O)N1CCCCC1.

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

The InChIKey is CSLHREDKYKUVDP-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H34BrN5O4/c33-26-13-9-23(10-14-26)21-32(31(40)38-17-4-1-5-18-38)29(28-8-3-2-7-25(28)22-35-37-34)42-30(36-32)24-11-15-27(16-12-24)41-20-6-19-39/h2-3,7-16,29,39H,1,4-6,17-22H2/t29-,32-/m1/s1.

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

[(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 632.56 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 23777463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).