N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide

C28H34N4O6S2 — CID 3509549

About N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 3509549) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 3509549
• Molecular Formula: C28H34N4O6S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.19
• IUPAC Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: Cc1nnc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)CCCCCC(=O)NO)cc3)O2)s1
• InChI: InChI=1S/C28H34N4O6S2/c1-18-30-31-28(40-18)39-17-23-15-24(20-9-7-19(16-33)8-10-20)38-27(37-23)21-11-13-22(14-12-21)29-25(34)5-3-2-4-6-26(35)32-36/h7-14,23-24,27,33,36H,2-6,15-17H2,1H3,(H,29,34)(H,32,35)
• InChIKey: YAWZPGVKILEHTB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 3509549) is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

What is the SMILES notation for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The canonical SMILES for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is Cc1nnc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)CCCCCC(=O)NO)cc3)O2)s1.

What is the InChIKey of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The InChIKey is YAWZPGVKILEHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-18-30-31-28(40-18)39-17-23-15-24(20-9-7-19(16-33)8-10-20)38-27(37-23)21-11-13-22(14-12-21)29-25(34)5-3-2-4-6-26(35)32-36/h7-14,23-24,27,33,36H,2-6,15-17H2,1H3,(H,29,34)(H,32,35).

What are the key properties of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 586.74 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 3509549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).