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

C36H40N4O6S — CID 23863322

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863322) has the molecular formula C36H40N4O6S and a molecular weight of 656.80 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863322
• Molecular Formula: C36H40N4O6S
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.27
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CN(C)c1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C36H40N4O6S/c1-40(2)30-18-14-27(15-19-30)26-37-39-35(42)36(22-25-47(43,44)32-12-7-4-8-13-32)33(28-10-5-3-6-11-28)46-34(38-36)29-16-20-31(21-17-29)45-24-9-23-41/h3-8,10-21,33,37,41H,9,22-26H2,1-2H3,(H,39,42)/t33-,36-/m0/s1
• InChIKey: TWMBMJQVXJIPJZ-JUKUECOXSA-N
• XLogP: 4.46
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23863322) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is CN(C)c1ccc(CNNC(=O)[C@@]2(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc2)cc1.

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

The InChIKey is TWMBMJQVXJIPJZ-JUKUECOXSA-N. The full InChI is InChI=1S/C36H40N4O6S/c1-40(2)30-18-14-27(15-19-30)26-37-39-35(42)36(22-25-47(43,44)32-12-7-4-8-13-32)33(28-10-5-3-6-11-28)46-34(38-36)29-16-20-31(21-17-29)45-24-9-23-41/h3-8,10-21,33,37,41H,9,22-26H2,1-2H3,(H,39,42)/t33-,36-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 656.80 g/mol, XLogP of 4.46, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).