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

C30H34N6O5 — CID 23975280

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975280) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975280
• Molecular Formula: C30H34N6O5
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.26
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NNC(C)C)c1
• InChI: InChI=1S/C30H34N6O5/c1-20(2)33-35-29(38)30(19-23-8-4-5-11-26(23)34-36-31)27(22-9-6-10-25(18-22)39-3)41-28(32-30)21-12-14-24(15-13-21)40-17-7-16-37/h4-6,8-15,18,20,27,33,37H,7,16-17,19H2,1-3H3,(H,35,38)/t27-,30-/m0/s1
• InChIKey: IKPMGVQYRLETGQ-FIBWVYCGSA-N
• XLogP: 4.93
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.93
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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (CID 23975280) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

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

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

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

The InChIKey is IKPMGVQYRLETGQ-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-20(2)33-35-29(38)30(19-23-8-4-5-11-26(23)34-36-31)27(22-9-6-10-25(18-22)39-3)41-28(32-30)21-12-14-24(15-13-21)40-17-7-16-37/h4-6,8-15,18,20,27,33,37H,7,16-17,19H2,1-3H3,(H,35,38)/t27-,30-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 558.64 g/mol, XLogP of 4.93, 13 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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).