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

C23H20N4O3S — CID 1338199

IUPACN-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-5-9-17(10-6-14)29-13-20(28)26-23(31)25-18-12-16(8-7-15(18)2)22-27-21-19(30-22)4-3-11-24-21/h3-12H,13H2,1-2H3,(H2,25,26,28,31)
InChIKeyKLWIPERTYXAZLN-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.40
Rot. Bonds5

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

N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 1338199) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
PubChem CID1338199
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1
InChIInChI=1S/C23H20N4O3S/c1-14-5-9-17(10-6-14)29-13-20(28)26-23(31)25-18-12-16(8-7-15(18)2)22-27-21-19(30-22)4-3-11-24-21/h3-12H,13H2,1-2H3,(H2,25,26,28,31)
InChIKeyKLWIPERTYXAZLN-UHFFFAOYSA-N
XLogP4.40
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.40
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-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]acetamide
CID 6457260
2-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
2-methyl-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139487
3-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 1346233
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 1048152
N-[3-chloro-2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 17220610
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 3480130
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
CID 1227107
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-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 6496988
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4048603

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide (CID 1338199) is N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1.
What is the InChIKey of N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is KLWIPERTYXAZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-5-9-17(10-6-14)29-13-20(28)26-23(31)25-18-12-16(8-7-15(18)2)22-27-21-19(30-22)4-3-11-24-21/h3-12H,13H2,1-2H3,(H2,25,26,28,31).
What are the key properties of N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide?
N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 1338199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).