(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid

C19H19N3O4S — CID 119365557

IUPAC(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3c(C)noc3n2)c(C)s1
InChIInChI=1S/C19H19N3O4S/c1-9-7-12(11(3)27-9)14-8-13(16-10(2)21-26-17(16)20-14)18(23)22-6-4-5-15(22)19(24)25/h7-8,15H,4-6H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyYENHDBDLCHPZQI-HNNXBMFYSA-N
MW385.45 g/mol
LogP3.57
Rot. Bonds3

About (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365557) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119365557
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3c(C)noc3n2)c(C)s1
InChIInChI=1S/C19H19N3O4S/c1-9-7-12(11(3)27-9)14-8-13(16-10(2)21-26-17(16)20-14)18(23)22-6-4-5-15(22)19(24)25/h7-8,15H,4-6H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyYENHDBDLCHPZQI-HNNXBMFYSA-N
XLogP3.57
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(2R)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 79034345
4-[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]morpholine-3-carboxylic acid
CID 120521695
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
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 24606714
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
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-[2-(cyclopropylmethoxy)ethyl]-6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86900169
methyl 1-(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidine-2-carboxylate
CID 78842938
6-(2,5-dimethylthiophen-3-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 78838579

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 119365557) is (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(-c2cc(C(=O)N3CCC[C@H]3C(=O)O)c3c(C)noc3n2)c(C)s1.
What is the InChIKey of (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YENHDBDLCHPZQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-9-7-12(11(3)27-9)14-8-13(16-10(2)21-26-17(16)20-14)18(23)22-6-4-5-15(22)19(24)25/h7-8,15H,4-6H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).