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

C21H16N4O2S — CID 1303981

IUPACN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O2S/c1-13-12-15(20-24-18-17(27-20)8-5-11-22-18)9-10-16(13)23-21(28)25-19(26)14-6-3-2-4-7-14/h2-12H,1H3,(H2,23,25,26,28)
InChIKeyKGEFKARKZGFXPS-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.33
Rot. Bonds3

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

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1303981) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1303981
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC NameN-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O2S/c1-13-12-15(20-24-18-17(27-20)8-5-11-22-18)9-10-16(13)23-21(28)25-19(26)14-6-3-2-4-7-14/h2-12H,1H3,(H2,23,25,26,28)
InChIKeyKGEFKARKZGFXPS-UHFFFAOYSA-N
XLogP4.33
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.33
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

N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1257591
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 22779835
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4048603
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
5-(4-chlorophenyl)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17114865
2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139487
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4570735
2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
2-fluoro-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2995615
4-ethoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2997105

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 1303981) is N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is KGEFKARKZGFXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-13-12-15(20-24-18-17(27-20)8-5-11-22-18)9-10-16(13)23-21(28)25-19(26)14-6-3-2-4-7-14/h2-12H,1H3,(H2,23,25,26,28).
What are the key properties of N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 388.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1303981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).