N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide

C26H28N2O4S — CID 3426148

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 3426148) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 3426148
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C2OC(CSc3ccccn3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C26H28N2O4S/c1-17-23(16-33-24-5-3-4-14-27-24)31-26(21-10-12-22(13-11-21)28-18(2)30)32-25(17)20-8-6-19(15-29)7-9-20/h3-14,17,23,25-26,29H,15-16H2,1-2H3,(H,28,30)
• InChIKey: BPUKJBFRLCOEIX-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide (CID 3426148) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2OC(CSc3ccccn3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BPUKJBFRLCOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-17-23(16-33-24-5-3-4-14-27-24)31-26(21-10-12-22(13-11-21)28-18(2)30)32-25(17)20-8-6-19(15-29)7-9-20/h3-14,17,23,25-26,29H,15-16H2,1-2H3,(H,28,30).

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 3426148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).