(4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

C27H33N5O5 — CID 23835167

About (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide

(4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835167) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835167
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC2CCC(O)CC2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C27H33N5O5/c28-32-29-17-21-5-2-1-4-20(21)16-27(26(35)30-22-8-10-23(34)11-9-22)18-37-25(31-27)19-6-12-24(13-7-19)36-15-3-14-33/h1-2,4-7,12-13,22-23,33-34H,3,8-11,14-18H2,(H,30,35)/t22?,23?,27-/m1/s1
• InChIKey: OQBNSEGFUOKTIN-IJQWPOMLSA-N
• XLogP: 3.44
• TPSA: 149.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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 (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23835167) is (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NC2CCC(O)CC2)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The InChIKey is OQBNSEGFUOKTIN-IJQWPOMLSA-N. The full InChI is InChI=1S/C27H33N5O5/c28-32-29-17-21-5-2-1-4-20(21)16-27(26(35)30-22-8-10-23(34)11-9-22)18-37-25(31-27)19-6-12-24(13-7-19)36-15-3-14-33/h1-2,4-7,12-13,22-23,33-34H,3,8-11,14-18H2,(H,30,35)/t22?,23?,27-/m1/s1.

What are the key properties of (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

(4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).