[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C25H25N3O4S — CID 55484807

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)c(C)c1
InChIInChI=1S/C25H25N3O4S/c1-12-7-8-20(13(2)9-12)26-23(29)16(5)31-25(30)19-11-21(18-10-14(3)33-17(18)6)27-24-22(19)15(4)28-32-24/h7-11,16H,1-6H3,(H,26,29)
InChIKeyPNFNDSLLMJWZAI-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.68
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55484807) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55484807
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)c(C)c1
InChIInChI=1S/C25H25N3O4S/c1-12-7-8-20(13(2)9-12)26-23(29)16(5)31-25(30)19-11-21(18-10-14(3)33-17(18)6)27-24-22(19)15(4)28-32-24/h7-11,16H,1-6H3,(H,26,29)
InChIKeyPNFNDSLLMJWZAI-UHFFFAOYSA-N
XLogP5.68
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43051191
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55508427
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 46619683
6-(2,5-dimethylthiophen-3-yl)-N-[2-(ethylamino)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119507261
[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682109
N-(4-acetyl-1,3-thiazol-2-yl)-6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134051382
(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18158226
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 51928731
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55484807) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is PNFNDSLLMJWZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-12-7-8-20(13(2)9-12)26-23(29)16(5)31-25(30)19-11-21(18-10-14(3)33-17(18)6)27-24-22(19)15(4)28-32-24/h7-11,16H,1-6H3,(H,26,29).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).