N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide

C42H38N2O5S — CID 5146246

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

N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (PubChem CID 5146246) has the molecular formula C42H38N2O5S and a molecular weight of 682.84 g/mol. Its IUPAC name is N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• PubChem CID: 5146246
• Molecular Formula: C42H38N2O5S
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.25
• IUPAC Name: N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(-c2ccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C42H38N2O5S/c1-28(46)43-25-30-9-8-14-36(23-30)31-19-21-35(22-20-31)41-47-37(24-38(48-41)32-17-15-29(26-45)16-18-32)27-50-42-44-39(33-10-4-2-5-11-33)40(49-42)34-12-6-3-7-13-34/h2-23,37-38,41,45H,24-27H2,1H3,(H,43,46)
• InChIKey: ACVVRLQZXWTWSD-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide (CID 5146246) is N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is CC(=O)NCc1cccc(-c2ccc(C3OC(CSc4nc(-c5ccccc5)c(-c5ccccc5)o4)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is ACVVRLQZXWTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2O5S/c1-28(46)43-25-30-9-8-14-36(23-30)31-19-21-35(22-20-31)41-47-37(24-38(48-41)32-17-15-29(26-45)16-18-32)27-50-42-44-39(33-10-4-2-5-11-33)40(49-42)34-12-6-3-7-13-34/h2-23,37-38,41,45H,24-27H2,1H3,(H,43,46).

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

N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide has a molecular weight of 682.84 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 5146246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).