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

C43H58N4O4S — CID 4052796

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (PubChem CID 4052796) has the molecular formula C43H58N4O4S and a molecular weight of 727.03 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• PubChem CID: 4052796
• Molecular Formula: C43H58N4O4S
• Molecular Weight: 727.03 g/mol
• Exact Mass: 726.42
• IUPAC Name: N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(CSc3ncn[nH]3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C43H58N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-39(49)44-29-33-21-27-37(28-22-33)42-50-38(31-52-43-45-32-46-47-43)40(35-18-15-14-16-19-35)41(51-42)36-25-23-34(30-48)24-26-36/h14-16,18-19,21-28,32,38,40-42,48H,2-13,17,20,29-31H2,1H3,(H,44,49)(H,45,46,47)
• InChIKey: QACVLJOFKPEXOB-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.03
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide (CID 4052796) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide.

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

The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCc1ccc(C2OC(CSc3ncn[nH]3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is QACVLJOFKPEXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-39(49)44-29-33-21-27-37(28-22-33)42-50-38(31-52-43-45-32-46-47-43)40(35-18-15-14-16-19-35)41(51-42)36-25-23-34(30-48)24-26-36/h14-16,18-19,21-28,32,38,40-42,48H,2-13,17,20,29-31H2,1H3,(H,44,49)(H,45,46,47).

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide has a molecular weight of 727.03 g/mol, XLogP of 10.13, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide is sourced from PubChem (CID 4052796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).