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

C31H34N6O6 — CID 23975217

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

(4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975217) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975217
• Molecular Formula: C31H34N6O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.25
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CC[C@]1(C(=O)NNCc2ccc(OC)c(OC)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C31H34N6O6/c1-4-16-31(30(39)36-33-20-21-10-15-26(40-2)27(19-21)41-3)28(24-8-5-6-9-25(24)35-37-32)43-29(34-31)22-11-13-23(14-12-22)42-18-7-17-38/h4-6,8-15,19,28,33,38H,1,7,16-18,20H2,2-3H3,(H,36,39)/t28-,31-/m0/s1
• InChIKey: COEGDUDMYADAML-IZEXYCQBSA-N
• XLogP: 5.06
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23975217) is (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2ccc(OC)c(OC)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is COEGDUDMYADAML-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-4-16-31(30(39)36-33-20-21-10-15-26(40-2)27(19-21)41-3)28(24-8-5-6-9-25(24)35-37-32)43-29(34-31)22-11-13-23(14-12-22)42-18-7-17-38/h4-6,8-15,19,28,33,38H,1,7,16-18,20H2,2-3H3,(H,36,39)/t28-,31-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 586.65 g/mol, XLogP of 5.06, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-N'-[(3,4-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).