N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide

C21H17N3O3S — CID 135644763

IUPACN-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ccccc2)cc(-c2nc3ncccc3o2)c1O
InChIInChI=1S/C21H17N3O3S/c1-13-10-14(23-18(25)12-28-15-6-3-2-4-7-15)11-16(19(13)26)21-24-20-17(27-21)8-5-9-22-20/h2-11,26H,12H2,1H3,(H,23,25)
InChIKeyAALFDUAIOLVUII-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.63
Rot. Bonds5

About N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide

N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide (PubChem CID 135644763) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide
PubChem CID135644763
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide
SMILESCc1cc(NC(=O)CSc2ccccc2)cc(-c2nc3ncccc3o2)c1O
InChIInChI=1S/C21H17N3O3S/c1-13-10-14(23-18(25)12-28-15-6-3-2-4-7-15)11-16(19(13)26)21-24-20-17(27-21)8-5-9-22-20/h2-11,26H,12H2,1H3,(H,23,25)
InChIKeyAALFDUAIOLVUII-UHFFFAOYSA-N
XLogP4.63
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide
CID 135648933
N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]pentanamide
CID 135579607
5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 135648661
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-2-(3-methylphenoxy)acetamide
CID 135645547
N-(3-chlorophenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948919
N-(4-tert-butylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 22587560
N-(4-acetylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20939901
N-(4-butan-2-ylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 22587552
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 4008641
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
CID 3161491
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]hexanamide
CID 17100754
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 155518441

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide (CID 135644763) is N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide is Cc1cc(NC(=O)CSc2ccccc2)cc(-c2nc3ncccc3o2)c1O.
What is the InChIKey of N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide?
The InChIKey is AALFDUAIOLVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-10-14(23-18(25)12-28-15-6-3-2-4-7-15)11-16(19(13)26)21-24-20-17(27-21)8-5-9-22-20/h2-11,26H,12H2,1H3,(H,23,25).
What are the key properties of N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide?
N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide has a molecular weight of 391.45 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 135644763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).