N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C21H18FN3O2S — CID 134036791

IUPACN-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12
InChIInChI=1S/C21H18FN3O2S/c1-3-25(12-16-5-4-10-28-16)21(26)17-11-18(14-6-8-15(22)9-7-14)23-20-19(17)13(2)24-27-20/h4-11H,3,12H2,1-2H3
InChIKeyVECSAUUGWHJRMO-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.06
Rot. Bonds5

About N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 134036791) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID134036791
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC NameN-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCCN(Cc1cccs1)C(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12
InChIInChI=1S/C21H18FN3O2S/c1-3-25(12-16-5-4-10-28-16)21(26)17-11-18(14-6-8-15(22)9-7-14)23-20-19(17)13(2)24-27-20/h4-11H,3,12H2,1-2H3
InChIKeyVECSAUUGWHJRMO-UHFFFAOYSA-N
XLogP5.06
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-(4-fluorophenyl)-3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24596980
N-ethyl-3-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 19590838
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 30125830
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42446958
6-(furan-2-yl)-3-methyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18150928
N-[(3-carbamoylphenyl)methyl]-6-(4-fluorophenyl)-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55920916
3-[[6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 120524366
N,3,6-trimethyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18162206
N-ethyl-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 60655445
N-ethyl-2-fluoro-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79770274
N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44822035
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681871

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 134036791) is N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CCN(Cc1cccs1)C(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12.
What is the InChIKey of N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is VECSAUUGWHJRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-3-25(12-16-5-4-10-28-16)21(26)17-11-18(14-6-8-15(22)9-7-14)23-20-19(17)13(2)24-27-20/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(4-fluorophenyl)-3-methyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 134036791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).