2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

C23H23N3O2S — CID 1167733

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIInChI=1S/C23H23N3O2S/c1-15-10-11-19-18(12-15)16(2)13-23(3,4)26(19)20(27)14-29-22-25-24-21(28-22)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3
InChIKeyAYQGFKIZSAKEBZ-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.37
Rot. Bonds4

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (PubChem CID 1167733) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
PubChem CID1167733
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21
InChIInChI=1S/C23H23N3O2S/c1-15-10-11-19-18(12-15)16(2)13-23(3,4)26(19)20(27)14-29-22-25-24-21(28-22)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3
InChIKeyAYQGFKIZSAKEBZ-UHFFFAOYSA-N
XLogP5.37
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone (CID 1167733) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
The InChIKey is AYQGFKIZSAKEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15-10-11-19-18(12-15)16(2)13-23(3,4)26(19)20(27)14-29-22-25-24-21(28-22)17-8-6-5-7-9-17/h5-13H,14H2,1-4H3.
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone has a molecular weight of 405.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(2,2,4,6-tetramethylquinolin-1-yl)ethanone is sourced from PubChem (CID 1167733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).