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

C20H13FN4O2S — CID 1490582

IUPAC2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F
InChIInChI=1S/C20H13FN4O2S/c21-15-5-2-1-4-14(15)18(26)25-20(28)23-13-9-7-12(8-10-13)19-24-17-16(27-19)6-3-11-22-17/h1-11H,(H2,23,25,26,28)
InChIKeyBPSYVJMMECGRFA-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.16
Rot. Bonds3

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

2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1490582) has the molecular formula C20H13FN4O2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1490582
Molecular FormulaC20H13FN4O2S
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F
InChIInChI=1S/C20H13FN4O2S/c21-15-5-2-1-4-14(15)18(26)25-20(28)23-13-9-7-12(8-10-13)19-24-17-16(27-19)6-3-11-22-17/h1-11H,(H2,23,25,26,28)
InChIKeyBPSYVJMMECGRFA-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 1490582) is 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is BPSYVJMMECGRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O2S/c21-15-5-2-1-4-14(15)18(26)25-20(28)23-13-9-7-12(8-10-13)19-24-17-16(27-19)6-3-11-22-17/h1-11H,(H2,23,25,26,28).
What are the key properties of 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
2-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 2-fluoro-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1490582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).