ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate

C20H23N3O4S — CID 78831075

IUPACethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12
InChIInChI=1S/C20H23N3O4S/c1-5-26-17(24)7-6-8-21-19(25)15-10-16(14-9-11(2)28-13(14)4)22-20-18(15)12(3)23-27-20/h9-10H,5-8H2,1-4H3,(H,21,25)
InChIKeyTUKUGFVCLPYILS-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate

ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate (PubChem CID 78831075) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate
PubChem CID78831075
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12
InChIInChI=1S/C20H23N3O4S/c1-5-26-17(24)7-6-8-21-19(25)15-10-16(14-9-11(2)28-13(14)4)22-20-18(15)12(3)23-27-20/h9-10H,5-8H2,1-4H3,(H,21,25)
InChIKeyTUKUGFVCLPYILS-UHFFFAOYSA-N
XLogP3.95
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,5-dimethylthiophen-3-yl)-N-[2-(ethylamino)ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119507261
N-[2-(cyclopropylmethoxy)ethyl]-6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86900169
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
methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate
CID 36624558
N-(2-amino-1-cyclopropylethyl)-6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119615488
N-(1-amino-2-cyclopropylpropan-2-yl)-6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119574270
6-(2,5-dimethylthiophen-3-yl)-3-methyl-N-(piperidin-3-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119462441
(2,2-dichlorocyclopropyl)methyl 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18158226
(4-aminopiperidin-1-yl)-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119375060
N-(3-amino-2,2-dimethylpropyl)-6-(2,5-dimethylthiophen-3-yl)-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119654946
[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
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate (CID 78831075) is ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(-c2cc(C)sc2C)nc2onc(C)c12.
What is the InChIKey of ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate?
The InChIKey is TUKUGFVCLPYILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-5-26-17(24)7-6-8-21-19(25)15-10-16(14-9-11(2)28-13(14)4)22-20-18(15)12(3)23-27-20/h9-10H,5-8H2,1-4H3,(H,21,25).
What are the key properties of ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate?
ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate has a molecular weight of 401.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 78831075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).