N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide

C29H33N3O6S — CID 5207425

About N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 5207425) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 5207425
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: O=C(CCCCC(=O)Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C29H33N3O6S/c33-18-20-11-13-21(14-12-20)25-17-24(19-39-28-10-3-4-15-30-28)37-29(38-25)22-6-5-7-23(16-22)31-26(34)8-1-2-9-27(35)32-36/h3-7,10-16,24-25,29,33,36H,1-2,8-9,17-19H2,(H,31,34)(H,32,35)
• InChIKey: HMZKJNUCGBSGPC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 5207425) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide is O=C(CCCCC(=O)Nc1cccc(C2OC(CSc3ccccn3)CC(c3ccc(CO)cc3)O2)c1)NO.

What is the InChIKey of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide?

The InChIKey is HMZKJNUCGBSGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c33-18-20-11-13-21(14-12-20)25-17-24(19-39-28-10-3-4-15-30-28)37-29(38-25)22-6-5-7-23(16-22)31-26(34)8-1-2-9-27(35)32-36/h3-7,10-16,24-25,29,33,36H,1-2,8-9,17-19H2,(H,31,34)(H,32,35).

What are the key properties of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide?

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 551.67 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 5207425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).