4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

C21H20N4O3S — CID 9307993

About 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9307993) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• PubChem CID: 9307993
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• SMILES: Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)o2)c1
• InChI: InChI=1S/C21H20N4O3S/c1-12-8-13(2)10-15(9-12)19-23-24-21(28-19)29-14(3)20(27)25-11-18(26)22-16-6-4-5-7-17(16)25/h4-10,14H,11H2,1-3H3,(H,22,26)/t14-/m1/s1
• InChIKey: LLYJGGYHUGGQGH-CQSZACIVSA-N
• XLogP: 3.82
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The IUPAC name of 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 9307993) is 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

What is the SMILES notation for 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The canonical SMILES for 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is Cc1cc(C)cc(-c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)o2)c1.

What is the InChIKey of 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?

The InChIKey is LLYJGGYHUGGQGH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12-8-13(2)10-15(9-12)19-23-24-21(28-19)29-14(3)20(27)25-11-18(26)22-16-6-4-5-7-17(16)25/h4-10,14H,11H2,1-3H3,(H,22,26)/t14-/m1/s1.

What are the key properties of 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one?

4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 408.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9307993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).