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

C36H37Cl2N7O4 — CID 23919923

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919923) has the molecular formula C36H37Cl2N7O4 and a molecular weight of 702.64 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919923
• Molecular Formula: C36H37Cl2N7O4
• Molecular Weight: 702.64 g/mol
• Exact Mass: 701.23
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CN(C)c1ccc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C36H37Cl2N7O4/c1-45(2)29-13-8-24(9-14-29)22-40-43-35(47)36(21-26-6-3-4-7-27(26)23-41-44-39)33(31-17-12-28(37)20-32(31)38)49-34(42-36)25-10-15-30(16-11-25)48-19-5-18-46/h3-4,6-17,20,33,40,46H,5,18-19,21-23H2,1-2H3,(H,43,47)/t33-,36-/m0/s1
• InChIKey: CVNDUDBEDRHJOA-JUKUECOXSA-N
• XLogP: 6.95
• TPSA: 144.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.64
LogP ≤ 5	6.95
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': 'anil_di_alk_E(186)', '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'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919923) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is CN(C)c1ccc(CNNC(=O)[C@@]2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is CVNDUDBEDRHJOA-JUKUECOXSA-N. The full InChI is InChI=1S/C36H37Cl2N7O4/c1-45(2)29-13-8-24(9-14-29)22-40-43-35(47)36(21-26-6-3-4-7-27(26)23-41-44-39)33(31-17-12-28(37)20-32(31)38)49-34(42-36)25-10-15-30(16-11-25)48-19-5-18-46/h3-4,6-17,20,33,40,46H,5,18-19,21-23H2,1-2H3,(H,43,47)/t33-,36-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 702.64 g/mol, XLogP of 6.95, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).