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

C32H36Cl2N6O5 — CID 23863418

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863418) has the molecular formula C32H36Cl2N6O5 and a molecular weight of 655.58 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863418
• Molecular Formula: C32H36Cl2N6O5
• Molecular Weight: 655.58 g/mol
• Exact Mass: 654.21
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)OCCCNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H36Cl2N6O5/c1-21(2)43-17-5-15-36-39-31(42)32(20-23-7-3-4-8-28(23)38-40-35)29(26-14-11-24(33)19-27(26)34)45-30(37-32)22-9-12-25(13-10-22)44-18-6-16-41/h3-4,7-14,19,21,29,36,41H,5-6,15-18,20H2,1-2H3,(H,39,42)/t29-,32-/m0/s1
• InChIKey: WWONJKMVDKIDHS-NYDCQLBNSA-N
• XLogP: 6.63
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.58
LogP ≤ 5	6.63
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]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23863418) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)OCCCNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is WWONJKMVDKIDHS-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H36Cl2N6O5/c1-21(2)43-17-5-15-36-39-31(42)32(20-23-7-3-4-8-28(23)38-40-35)29(26-14-11-24(33)19-27(26)34)45-30(37-32)22-9-12-25(13-10-22)44-18-6-16-41/h3-4,7-14,19,21,29,36,41H,5-6,15-18,20H2,1-2H3,(H,39,42)/t29-,32-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 655.58 g/mol, XLogP of 6.63, 16 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]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-propan-2-yloxypropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).