N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

C26H28N2O5S — CID 6695025

About N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6695025) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6695025
• Molecular Formula: C26H28N2O5S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.17
• IUPAC Name: N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C26H28N2O5S/c1-18(30)27-15-19-5-11-22(12-6-19)26-32-23(17-34-25-4-2-3-13-28(25)31)14-24(33-26)21-9-7-20(16-29)8-10-21/h2-13,23-24,26,29H,14-17H2,1H3,(H,27,30)/t23-,24+,26+/m0/s1
• InChIKey: AOPARPVBSPYCTG-BFLUCZKCSA-N
• XLogP: 3.79
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6695025) is N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc([C@@H]2O[C@H](CSc3cccc[n+]3[O-])C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The InChIKey is AOPARPVBSPYCTG-BFLUCZKCSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18(30)27-15-19-5-11-22(12-6-19)26-32-23(17-34-25-4-2-3-13-28(25)31)14-24(33-26)21-9-7-20(16-29)8-10-21/h2-13,23-24,26,29H,14-17H2,1H3,(H,27,30)/t23-,24+,26+/m0/s1.

What are the key properties of N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 480.59 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6695025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).