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

C22H18N4O2S — CID 1139487

IUPAC2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C22H18N4O2S/c1-13-6-3-4-7-16(13)20(27)26-22(29)24-17-12-15(10-9-14(17)2)21-25-19-18(28-21)8-5-11-23-19/h3-12H,1-2H3,(H2,24,26,27,29)
InChIKeyCINGYDOOCFKFME-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds3

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

2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1139487) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1139487
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C22H18N4O2S/c1-13-6-3-4-7-16(13)20(27)26-22(29)24-17-12-15(10-9-14(17)2)21-25-19-18(28-21)8-5-11-23-19/h3-12H,1-2H3,(H2,24,26,27,29)
InChIKeyCINGYDOOCFKFME-UHFFFAOYSA-N
XLogP4.63
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 1346233
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260
5-chloro-2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1337246
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4570735
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1303981
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 1338199
2-chloro-N-[[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17104228
2,5-dichloro-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 4595462
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1257591
5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 2066774
5-bromo-2-methoxy-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1333230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide (CID 1139487) is 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is CINGYDOOCFKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-13-6-3-4-7-16(13)20(27)26-22(29)24-17-12-15(10-9-14(17)2)21-25-19-18(28-21)8-5-11-23-19/h3-12H,1-2H3,(H2,24,26,27,29).
What are the key properties of 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide?
2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 402.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1139487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).