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

C22H22N4O4S — CID 27414512

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

4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 27414512) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• PubChem CID: 27414512
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
• SMILES: Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)o2)c1
• InChI: InChI=1S/C22H22N4O4S/c1-13-8-9-14(2)18(10-13)29-12-20-24-25-22(30-20)31-15(3)21(28)26-11-19(27)23-16-6-4-5-7-17(16)26/h4-10,15H,11-12H2,1-3H3,(H,23,27)/t15-/m1/s1
• InChIKey: GFNQOQNAJJXLSK-OAHLLOKOSA-N
• XLogP: 3.73
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 27414512) is 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one.

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

The canonical SMILES for 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)o2)c1.

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

The InChIKey is GFNQOQNAJJXLSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13-8-9-14(2)18(10-13)29-12-20-24-25-22(30-20)31-15(3)21(28)26-11-19(27)23-16-6-4-5-7-17(16)26/h4-10,15H,11-12H2,1-3H3,(H,23,27)/t15-/m1/s1.

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

4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 438.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 27414512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).