(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide

C35H42N6O5 — CID 23891763

About (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891763) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891763
• Molecular Formula: C35H42N6O5
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.32
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)OCCCNNC(=O)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1CN=[N+]=[N-]
• InChI: InChI=1S/C35H42N6O5/c1-26(2)44-23-9-21-37-40-34(43)35(20-8-13-27-11-4-3-5-12-27)32(31-15-7-6-14-29(31)25-38-41-36)46-33(39-35)28-16-18-30(19-17-28)45-24-10-22-42/h3-8,11-19,26,32,37,42H,9-10,20-25H2,1-2H3,(H,40,43)/b13-8+/t32-,35-/m0/s1
• InChIKey: XDLYOJUOHFKITH-GHDAWWIYSA-N
• XLogP: 6.05
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23891763) is (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)OCCCNNC(=O)[C@@]1(C/C=C/c2ccccc2)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]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is XDLYOJUOHFKITH-GHDAWWIYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-26(2)44-23-9-21-37-40-34(43)35(20-8-13-27-11-4-3-5-12-27)32(31-15-7-6-14-29(31)25-38-41-36)46-33(39-35)28-16-18-30(19-17-28)45-24-10-22-42/h3-8,11-19,26,32,37,42H,9-10,20-25H2,1-2H3,(H,40,43)/b13-8+/t32-,35-/m0/s1.

What are the key properties of (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 626.76 g/mol, XLogP of 6.05, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).