[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H16N4O5S — CID 55484700

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3sccc3C(N)=O)c12
InChIInChI=1S/C21H16N4O5S/c1-11-17-14(9-15(23-19(17)30-25-11)12-5-3-2-4-6-12)21(28)29-10-16(26)24-20-13(18(22)27)7-8-31-20/h2-9H,10H2,1H3,(H2,22,27)(H,24,26)
InChIKeyYNTQLOSPYTUELU-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.15
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55484700) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55484700
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3sccc3C(N)=O)c12
InChIInChI=1S/C21H16N4O5S/c1-11-17-14(9-15(23-19(17)30-25-11)12-5-3-2-4-6-12)21(28)29-10-16(26)24-20-13(18(22)27)7-8-31-20/h2-9H,10H2,1H3,(H2,22,27)(H,24,26)
InChIKeyYNTQLOSPYTUELU-UHFFFAOYSA-N
XLogP3.15
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681767
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42446958
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554569
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18207668
[2-(diethylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681591
[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484200
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24633874
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 45491679
[2-(azepan-1-yl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46685674

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55484700) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3)cc(C(=O)OCC(=O)Nc3sccc3C(N)=O)c12.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is YNTQLOSPYTUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-11-17-14(9-15(23-19(17)30-25-11)12-5-3-2-4-6-12)21(28)29-10-16(26)24-20-13(18(22)27)7-8-31-20/h2-9H,10H2,1H3,(H2,22,27)(H,24,26).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).