N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C28H35N3O4S — CID 166921248

About N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 166921248) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

• Compound Name: N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
• PubChem CID: 166921248
• Molecular Formula: C28H35N3O4S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.23
• IUPAC Name: N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
• SMILES: CNC(=O)CCC(C=O)N1Cc2c(SCc3ccc(CCCN4CCOCC4)cc3)cccc2C1=O
• InChI: InChI=1S/C28H35N3O4S/c1-29-27(33)12-11-23(19-32)31-18-25-24(28(31)34)5-2-6-26(25)36-20-22-9-7-21(8-10-22)4-3-13-30-14-16-35-17-15-30/h2,5-10,19,23H,3-4,11-18,20H2,1H3,(H,29,33)
• InChIKey: FGSHXRAEHKOFFF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The IUPAC name of N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 166921248) is N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

What is the SMILES notation for N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The canonical SMILES for N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(SCc3ccc(CCCN4CCOCC4)cc3)cccc2C1=O.

What is the InChIKey of N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

The InChIKey is FGSHXRAEHKOFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-29-27(33)12-11-23(19-32)31-18-25-24(28(31)34)5-2-6-26(25)36-20-22-9-7-21(8-10-22)4-3-13-30-14-16-35-17-15-30/h2,5-10,19,23H,3-4,11-18,20H2,1H3,(H,29,33).

What are the key properties of N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?

N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 509.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[7-[[4-(3-morpholin-4-ylpropyl)phenyl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 166921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).