2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide

C23H21N5O3 — CID 176708958

About 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide

2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide (PubChem CID 176708958) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
• PubChem CID: 176708958
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC)cc2)C1=O)c1nc(C)no1
• InChI: InChI=1S/C23H21N5O3/c1-13(22-26-15(3)27-31-22)25-21(29)14(2)28-12-20-18(6-5-7-19(20)23(28)30)16-8-10-17(24-4)11-9-16/h5-11,24H,1-2,12H2,3-4H3,(H,25,29)
• InChIKey: IKNYERLMYICDEO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The IUPAC name of 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide (CID 176708958) is 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide.

What is the SMILES notation for 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The canonical SMILES for 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(NC)cc2)C1=O)c1nc(C)no1.

What is the InChIKey of 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The InChIKey is IKNYERLMYICDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13(22-26-15(3)27-31-22)25-21(29)14(2)28-12-20-18(6-5-7-19(20)23(28)30)16-8-10-17(24-4)11-9-16/h5-11,24H,1-2,12H2,3-4H3,(H,25,29).

What are the key properties of 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide has a molecular weight of 415.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(methylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide is sourced from PubChem (CID 176708958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).