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

C28H35N5O5S — CID 3250710

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

6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 3250710) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 3250710
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H35N5O5S/c1-19(35)29-14-4-2-3-5-26(36)32-23-12-10-22(11-13-23)27-37-24(17-39-28-30-18-31-33-28)15-25(38-27)21-8-6-20(16-34)7-9-21/h6-13,18,24-25,27,34H,2-5,14-17H2,1H3,(H,29,35)(H,32,36)(H,30,31,33)
• InChIKey: WKEXPQXHVXQLOX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide (CID 3250710) is 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide.

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

The canonical SMILES for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is WKEXPQXHVXQLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-19(35)29-14-4-2-3-5-26(36)32-23-12-10-22(11-13-23)27-37-24(17-39-28-30-18-31-33-28)15-25(38-27)21-8-6-20(16-34)7-9-21/h6-13,18,24-25,27,34H,2-5,14-17H2,1H3,(H,29,35)(H,32,36)(H,30,31,33).

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

6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 553.69 g/mol, XLogP of 4.27, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 3250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).