N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

C21H16N4O3S — CID 3480130

IUPACN-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1
InChIInChI=1S/C21H16N4O3S/c26-18(13-27-16-8-2-1-3-9-16)24-21(29)23-15-7-4-6-14(12-15)20-25-19-17(28-20)10-5-11-22-19/h1-12H,13H2,(H2,23,24,26,29)
InChIKeyRBFJMKCZANQMLK-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.78
Rot. Bonds5

About N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide

N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (PubChem CID 3480130) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
PubChem CID3480130
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1
InChIInChI=1S/C21H16N4O3S/c26-18(13-27-16-8-2-1-3-9-16)24-21(29)23-15-7-4-6-14(12-15)20-25-19-17(28-20)10-5-11-22-19/h1-12H,13H2,(H2,23,24,26,29)
InChIKeyRBFJMKCZANQMLK-UHFFFAOYSA-N
XLogP3.78
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 155518441
2-(4-bromophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
CID 1370196
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 1048116
N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 712713
2-fluoro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1282251
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 1338199
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 3509016
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 6496988
2,4-dichloro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1340989
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-phenylmethoxybenzamide
CID 1350972
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-propoxybenzamide
CID 2285189

Frequently Asked Questions

What is the IUPAC name of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The IUPAC name of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide (CID 3480130) is N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1.
What is the InChIKey of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
The InChIKey is RBFJMKCZANQMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-18(13-27-16-8-2-1-3-9-16)24-21(29)23-15-7-4-6-14(12-15)20-25-19-17(28-20)10-5-11-22-19/h1-12H,13H2,(H2,23,24,26,29).
What are the key properties of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide?
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide has a molecular weight of 404.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide is sourced from PubChem (CID 3480130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).