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

C37H41N3O7S — CID 23777368

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777368) has the molecular formula C37H41N3O7S and a molecular weight of 671.82 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777368
• Molecular Formula: C37H41N3O7S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.27
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCS(=O)(=O)c2ccccc2)C(=O)NNCCc2ccc(C)cc2)c1
• InChI: InChI=1S/C37H41N3O7S/c1-27-12-14-28(15-13-27)20-22-38-40-36(42)37(21-25-48(43,44)33-10-4-3-5-11-33)34(30-8-6-9-32(26-30)45-2)47-35(39-37)29-16-18-31(19-17-29)46-24-7-23-41/h3-6,8-19,26,34,38,41H,7,20-25H2,1-2H3,(H,40,42)/t34-,37-/m0/s1
• InChIKey: UCRDJLUGOGNJRP-UNVMMQEESA-N
• XLogP: 4.75
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777368) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(CCS(=O)(=O)c2ccccc2)C(=O)NNCCc2ccc(C)cc2)c1.

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

The InChIKey is UCRDJLUGOGNJRP-UNVMMQEESA-N. The full InChI is InChI=1S/C37H41N3O7S/c1-27-12-14-28(15-13-27)20-22-38-40-36(42)37(21-25-48(43,44)33-10-4-3-5-11-33)34(30-8-6-9-32(26-30)45-2)47-35(39-37)29-16-18-31(19-17-29)46-24-7-23-41/h3-6,8-19,26,34,38,41H,7,20-25H2,1-2H3,(H,40,42)/t34-,37-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 671.82 g/mol, XLogP of 4.75, 16 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]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).