2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione

C25H22F2N4O3S — CID 155730283

About 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 155730283) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione
• PubChem CID: 155730283
• Molecular Formula: C25H22F2N4O3S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.14
• IUPAC Name: 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione
• SMILES: CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCSCC3)ccc21
• InChI: InChI=1S/C25H22F2N4O3S/c1-25(2)19-6-4-15(14-7-9-35-10-8-14)11-18(19)23(32)31(24(25)33)13-17-5-3-16(12-28-17)21-29-30-22(34-21)20(26)27/h3-7,11-12,20H,8-10,13H2,1-2H3
• InChIKey: NNPLBHKYONPWIU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
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 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione?

The IUPAC name of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione (CID 155730283) is 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione.

What is the SMILES notation for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione?

The canonical SMILES for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCSCC3)ccc21.

What is the InChIKey of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione?

The InChIKey is NNPLBHKYONPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-25(2)19-6-4-15(14-7-9-35-10-8-14)11-18(19)23(32)31(24(25)33)13-17-5-3-16(12-28-17)21-29-30-22(34-21)20(26)27/h3-7,11-12,20H,8-10,13H2,1-2H3.

What are the key properties of 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione?

2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 496.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-7-(3,6-dihydro-2H-thiopyran-4-yl)-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 155730283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).