N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

C34H30N2O6S — CID 4287566

About N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 4287566) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• PubChem CID: 4287566
• Molecular Formula: C34H30N2O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.18
• IUPAC Name: N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(N4C(=O)c5ccccc5C4=O)c3)O2)cc1
• InChI: InChI=1S/C34H30N2O6S/c1-21(38)35-25-13-15-28(16-14-25)43-20-27-18-31(23-11-9-22(19-37)10-12-23)42-34(41-27)24-5-4-6-26(17-24)36-32(39)29-7-2-3-8-30(29)33(36)40/h2-17,27,31,34,37H,18-20H2,1H3,(H,35,38)
• InChIKey: NPEVUOITGWKMLQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide (CID 4287566) is N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(N4C(=O)c5ccccc5C4=O)c3)O2)cc1.

What is the InChIKey of N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide?

The InChIKey is NPEVUOITGWKMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-21(38)35-25-13-15-28(16-14-25)43-20-27-18-31(23-11-9-22(19-37)10-12-23)42-34(41-27)24-5-4-6-26(17-24)36-32(39)29-7-2-3-8-30(29)33(36)40/h2-17,27,31,34,37H,18-20H2,1H3,(H,35,38).

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

N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 594.69 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 4287566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).