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

C32H31N5O4 — CID 23835173

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

(4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835173) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835173
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2cccc3ccccc23)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C32H31N5O4/c33-37-35-21-26-9-2-1-8-25(26)19-32(31(39)34-20-27-11-5-10-23-7-3-4-12-29(23)27)22-41-30(36-32)24-13-15-28(16-14-24)40-18-6-17-38/h1-5,7-16,38H,6,17-22H2,(H,34,39)/t32-/m1/s1
• InChIKey: CEXGNJCGEKLITG-JGCGQSQUSA-N
• XLogP: 5.49
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
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)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide (CID 23835173) is (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NCc2cccc3ccccc23)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is CEXGNJCGEKLITG-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H31N5O4/c33-37-35-21-26-9-2-1-8-25(26)19-32(31(39)34-20-27-11-5-10-23-7-3-4-12-29(23)27)22-41-30(36-32)24-13-15-28(16-14-24)40-18-6-17-38/h1-5,7-16,38H,6,17-22H2,(H,34,39)/t32-/m1/s1.

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

(4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).