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

C30H30ClN5O4 — CID 23891415

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891415) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891415
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@@]1(C(=O)NCc2cccc(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C30H30ClN5O4/c1-2-15-30(29(38)33-19-21-7-5-9-24(31)18-21)27(26-10-4-3-8-23(26)20-34-36-32)40-28(35-30)22-11-13-25(14-12-22)39-17-6-16-37/h2-5,7-14,18,27,37H,1,6,15-17,19-20H2,(H,33,38)/t27-,30-/m1/s1
• InChIKey: NHKJSXKVDHOGLR-POURPWNDSA-N
• XLogP: 6.06
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.06
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23891415) is (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is C=CC[C@@]1(C(=O)NCc2cccc(Cl)c2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1CN=[N+]=[N-].

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

The InChIKey is NHKJSXKVDHOGLR-POURPWNDSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-2-15-30(29(38)33-19-21-7-5-9-24(31)18-21)27(26-10-4-3-8-23(26)20-34-36-32)40-28(35-30)22-11-13-25(14-12-22)39-17-6-16-37/h2-5,7-14,18,27,37H,1,6,15-17,19-20H2,(H,33,38)/t27-,30-/m1/s1.

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

(4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[2-(azidomethyl)phenyl]-N-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).