N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide

C28H35N5O6S — CID 3443882

About N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 3443882) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 3443882
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C28H35N5O6S/c34-16-19-7-9-20(10-8-19)24-15-23(17-40-28-29-18-30-32-28)38-27(39-24)21-11-13-22(14-12-21)31-25(35)5-3-1-2-4-6-26(36)33-37/h7-14,18,23-24,27,34,37H,1-6,15-17H2,(H,31,35)(H,33,36)(H,29,30,32)
• InChIKey: KYRWXEKEEUFZCD-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 158.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
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'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide (CID 3443882) is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is O=C(CCCCCCC(=O)Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

The InChIKey is KYRWXEKEEUFZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c34-16-19-7-9-20(10-8-19)24-15-23(17-40-28-29-18-30-32-28)38-27(39-24)21-11-13-22(14-12-21)31-25(35)5-3-1-2-4-6-26(36)33-37/h7-14,18,23-24,27,34,37H,1-6,15-17H2,(H,31,35)(H,33,36)(H,29,30,32).

What are the key properties of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide?

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 569.68 g/mol, XLogP of 4.42, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 3443882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).