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

C34H32Cl2N6O5 — CID 23807095

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23807095) has the molecular formula C34H32Cl2N6O5 and a molecular weight of 675.57 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23807095
• Molecular Formula: C34H32Cl2N6O5
• Molecular Weight: 675.57 g/mol
• Exact Mass: 674.18
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NNCc2ccc(Cl)c(Cl)c2)c1
• InChI: InChI=1S/C34H32Cl2N6O5/c1-45-27-8-4-7-24(19-27)31-34(20-25-6-2-3-9-30(25)40-42-37,33(44)41-38-21-22-10-15-28(35)29(36)18-22)39-32(47-31)23-11-13-26(14-12-23)46-17-5-16-43/h2-4,6-15,18-19,31,38,43H,5,16-17,20-21H2,1H3,(H,41,44)/t31-,34-/m0/s1
• InChIKey: KQEUTCAXIIVWEE-VBTAUBHQSA-N
• XLogP: 7.03
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.57
LogP ≤ 5	7.03
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-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23807095) is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NNCc2ccc(Cl)c(Cl)c2)c1.

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

The InChIKey is KQEUTCAXIIVWEE-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H32Cl2N6O5/c1-45-27-8-4-7-24(19-27)31-34(20-25-6-2-3-9-30(25)40-42-37,33(44)41-38-21-22-10-15-28(35)29(36)18-22)39-32(47-31)23-11-13-26(14-12-23)46-17-5-16-43/h2-4,6-15,18-19,31,38,43H,5,16-17,20-21H2,1H3,(H,41,44)/t31-,34-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 675.57 g/mol, XLogP of 7.03, 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-azidophenyl)methyl]-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23807095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).