2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone

C22H20N4O2S — CID 143408853

IUPAC2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C12H9N3O.C10H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-7(12)11-5-4-8-6-9(13)2-3-10(8)11/h1-7H,13H2;2-3,6,13H,4-5H2,1H3
InChIKeyCDLVGDLZALYOPC-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.36
Rot. Bonds1

About 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone

2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 143408853) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID143408853
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC(=O)N1CCc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1
InChIInChI=1S/C12H9N3O.C10H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-7(12)11-5-4-8-6-9(13)2-3-10(8)11/h1-7H,13H2;2-3,6,13H,4-5H2,1H3
InChIKeyCDLVGDLZALYOPC-UHFFFAOYSA-N
XLogP4.36
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone (CID 143408853) is 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone is CC(=O)N1CCc2cc(S)ccc21.Nc1ccccc1-c1nc2ncccc2o1.
What is the InChIKey of 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is CDLVGDLZALYOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C10H11NOS/c13-9-5-2-1-4-8(9)12-15-11-10(16-12)6-3-7-14-11;1-7(12)11-5-4-8-6-9(13)2-3-10(8)11/h1-7H,13H2;2-3,6,13H,4-5H2,1H3.
What are the key properties of 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone?
2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 404.50 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline;1-(5-sulfanyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 143408853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).