(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide

C30H34N6O5 — CID 23863344

About (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863344) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863344
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1ccc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2C)cc1
• InChI: InChI=1S/C30H34N6O5/c1-21-30(18-24-6-3-4-7-25(24)20-33-36-31,29(38)35-32-19-22-8-12-26(39-2)13-9-22)34-28(41-21)23-10-14-27(15-11-23)40-17-5-16-37/h3-4,6-15,21,32,37H,5,16-20H2,1-2H3,(H,35,38)/t21-,30-/m0/s1
• InChIKey: UGGANRMTZOAXNK-JRPXNJEYSA-N
• XLogP: 4.23
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.23
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)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23863344) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is COc1ccc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2C)cc1.

What is the InChIKey of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is UGGANRMTZOAXNK-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-21-30(18-24-6-3-4-7-25(24)20-33-36-31,29(38)35-32-19-22-8-12-26(39-2)13-9-22)34-28(41-21)23-10-14-27(15-11-23)40-17-5-16-37/h3-4,6-15,21,32,37H,5,16-20H2,1-2H3,(H,35,38)/t21-,30-/m0/s1.

What are the key properties of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 558.64 g/mol, XLogP of 4.23, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).