N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

C41H43N3O7S — CID 3626136

About N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 3626136) has the molecular formula C41H43N3O7S and a molecular weight of 721.88 g/mol. Its IUPAC name is N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 3626136
• Molecular Formula: C41H43N3O7S
• Molecular Weight: 721.88 g/mol
• Exact Mass: 721.28
• IUPAC Name: N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1cccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C41H43N3O7S/c45-26-28-20-22-29(23-21-28)35-25-34(27-52-41-43-38(30-12-5-3-6-13-30)39(51-41)31-14-7-4-8-15-31)49-40(50-35)32-16-11-17-33(24-32)42-36(46)18-9-1-2-10-19-37(47)44-48/h3-8,11-17,20-24,34-35,40,45,48H,1-2,9-10,18-19,25-27H2,(H,42,46)(H,44,47)
• InChIKey: ZRYVPIBIUVYQLC-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.88
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (CID 3626136) is N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)c1)NO.

What is the InChIKey of N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is ZRYVPIBIUVYQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O7S/c45-26-28-20-22-29(23-21-28)35-25-34(27-52-41-43-38(30-12-5-3-6-13-30)39(51-41)31-14-7-4-8-15-31)49-40(50-35)32-16-11-17-33(24-32)42-36(46)18-9-1-2-10-19-37(47)44-48/h3-8,11-17,20-24,34-35,40,45,48H,1-2,9-10,18-19,25-27H2,(H,42,46)(H,44,47).

What are the key properties of N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 721.88 g/mol, XLogP of 8.62, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 3626136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).