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

C39H39N3O4S — CID 4073512

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4073512) has the molecular formula C39H39N3O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4073512
• Molecular Formula: C39H39N3O4S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.27
• IUPAC Name: 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CC1C(CSc2ccccn2)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H39N3O4S/c1-27-35(26-47-36-15-5-6-20-40-36)45-38(46-37(27)31-18-16-29(25-43)17-19-31)34-14-8-13-33(22-34)32-12-7-11-30(21-32)24-42-39(44)41-23-28-9-3-2-4-10-28/h2-22,27,35,37-38,43H,23-26H2,1H3,(H2,41,42,44)
• InChIKey: IBBIGPMDXHAIAV-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 92.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4073512) is 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CC1C(CSc2ccccn2)OC(c2cccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is IBBIGPMDXHAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O4S/c1-27-35(26-47-36-15-5-6-20-40-36)45-38(46-37(27)31-18-16-29(25-43)17-19-31)34-14-8-13-33(22-34)32-12-7-11-30(21-32)24-42-39(44)41-23-28-9-3-2-4-10-28/h2-22,27,35,37-38,43H,23-26H2,1H3,(H2,41,42,44).

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

1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 645.83 g/mol, XLogP of 7.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4073512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).