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

C24H27N5O5 — CID 23863400

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863400) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23863400
• Molecular Formula: C24H27N5O5
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.20
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
• SMILES: C=CC[C@]1(C(=O)NOC)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C24H27N5O5/c1-3-13-24(23(31)28-32-2)21(20-8-5-4-7-18(20)16-26-29-25)34-22(27-24)17-9-11-19(12-10-17)33-15-6-14-30/h3-5,7-12,21,30H,1,6,13-16H2,2H3,(H,28,31)/t21-,24-/m0/s1
• InChIKey: RPOVOUSYRZSUNA-URXFXBBRSA-N
• XLogP: 3.77
• TPSA: 138.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide (CID 23863400) is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide.

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

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

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

The InChIKey is RPOVOUSYRZSUNA-URXFXBBRSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-3-13-24(23(31)28-32-2)21(20-8-5-4-7-18(20)16-26-29-25)34-22(27-24)17-9-11-19(12-10-17)33-15-6-14-30/h3-5,7-12,21,30H,1,6,13-16H2,2H3,(H,28,31)/t21-,24-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).