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

C32H34Cl2N6O5 — CID 23835874

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835874) has the molecular formula C32H34Cl2N6O5 and a molecular weight of 653.57 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835874
• Molecular Formula: C32H34Cl2N6O5
• Molecular Weight: 653.57 g/mol
• Exact Mass: 652.20
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNC2CCC(O)CC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H34Cl2N6O5/c33-22-8-15-26(27(34)18-22)29-32(19-21-4-1-2-5-28(21)38-40-35,31(43)39-37-23-9-11-24(42)12-10-23)36-30(45-29)20-6-13-25(14-7-20)44-17-3-16-41/h1-2,4-8,13-15,18,23-24,29,37,41-42H,3,9-12,16-17,19H2,(H,39,43)/t23?,24?,29-,32-/m0/s1
• InChIKey: CZPJCNYIMDBIOE-QTNYWBFQSA-N
• XLogP: 6.12
• TPSA: 161.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
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)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23835874) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNC2CCC(O)CC2)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)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is CZPJCNYIMDBIOE-QTNYWBFQSA-N. The full InChI is InChI=1S/C32H34Cl2N6O5/c33-22-8-15-26(27(34)18-22)29-32(19-21-4-1-2-5-28(21)38-40-35,31(43)39-37-23-9-11-24(42)12-10-23)36-30(45-29)20-6-13-25(14-7-20)44-17-3-16-41/h1-2,4-8,13-15,18,23-24,29,37,41-42H,3,9-12,16-17,19H2,(H,39,43)/t23?,24?,29-,32-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 653.57 g/mol, XLogP of 6.12, 12 rotatable bonds, 4 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)-N'-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).