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

C36H38Cl2N4O6S — CID 23975949

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975949) has the molecular formula C36H38Cl2N4O6S and a molecular weight of 725.70 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975949
• Molecular Formula: C36H38Cl2N4O6S
• Molecular Weight: 725.70 g/mol
• Exact Mass: 724.19
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C36H38Cl2N4O6S/c1-42(2)28-14-9-25(10-15-28)24-39-41-35(44)36(19-22-49(45,46)30-7-4-3-5-8-30)33(31-18-13-27(37)23-32(31)38)48-34(40-36)26-11-16-29(17-12-26)47-21-6-20-43/h3-5,7-18,23,33,39,43H,6,19-22,24H2,1-2H3,(H,41,44)/t33-,36-/m0/s1
• InChIKey: ABOBSIOKJCQQKF-JUKUECOXSA-N
• XLogP: 5.76
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.70
LogP ≤ 5	5.76
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]-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-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975949) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-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-(benzenesulfonyl)ethyl]-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(CCS(=O)(=O)c3ccccc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is ABOBSIOKJCQQKF-JUKUECOXSA-N. The full InChI is InChI=1S/C36H38Cl2N4O6S/c1-42(2)28-14-9-25(10-15-28)24-39-41-35(44)36(19-22-49(45,46)30-7-4-3-5-8-30)33(31-18-13-27(37)23-32(31)38)48-34(40-36)26-11-16-29(17-12-26)47-21-6-20-43/h3-5,7-18,23,33,39,43H,6,19-22,24H2,1-2H3,(H,41,44)/t33-,36-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-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 725.70 g/mol, XLogP of 5.76, 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]-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 23975949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).