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

C20H13FN4O2S — CID 2279563

IUPAC3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H13FN4O2S/c21-14-4-1-3-13(11-14)18(26)25-20(28)23-15-8-6-12(7-9-15)19-24-17-16(27-19)5-2-10-22-17/h1-11H,(H2,23,25,26,28)
InChIKeyWSTWQUTVOFKOOQ-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.16
Rot. Bonds3

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

3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2279563) has the molecular formula C20H13FN4O2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2279563
Molecular FormulaC20H13FN4O2S
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(F)c1
InChIInChI=1S/C20H13FN4O2S/c21-14-4-1-3-13(11-14)18(26)25-20(28)23-15-8-6-12(7-9-15)19-24-17-16(27-19)5-2-10-22-17/h1-11H,(H2,23,25,26,28)
InChIKeyWSTWQUTVOFKOOQ-UHFFFAOYSA-N
XLogP4.16
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
3-fluoro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2993265
2-fluoro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1282251
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
2-methyl-3-nitro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 2905162
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1303981
3-fluoro-N-[[2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2280563
3,4,5-triethoxy-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 3509016
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 22779835
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 2279563) is 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is WSTWQUTVOFKOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O2S/c21-14-4-1-3-13(11-14)18(26)25-20(28)23-15-8-6-12(7-9-15)19-24-17-16(27-19)5-2-10-22-17/h1-11H,(H2,23,25,26,28).
What are the key properties of 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 392.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2279563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).