[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C21H27ClN4O3 — CID 119396940

IUPAC[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c23)C1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-12-8-16(14(3)27-12)18-9-17(19-13(2)24-28-20(19)23-18)21(26)25-7-5-6-15(11-25)10-22-4;/h8-9,15,22H,5-7,10-11H2,1-4H3;1H
InChIKeyOKUUFVSOFLJBQJ-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.90
Rot. Bonds4

About [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119396940) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119396940
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c23)C1.Cl
InChIInChI=1S/C21H26N4O3.ClH/c1-12-8-16(14(3)27-12)18-9-17(19-13(2)24-28-20(19)23-18)21(26)25-7-5-6-15(11-25)10-22-4;/h8-9,15,22H,5-7,10-11H2,1-4H3;1H
InChIKeyOKUUFVSOFLJBQJ-UHFFFAOYSA-N
XLogP3.90
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminopiperidin-1-yl)-[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119379540
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 120660139
1-[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 46697274
N-[[1-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 55666010
[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 51322251
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 56568829
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-piperidin-4-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119388168
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-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119574148
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 35962961
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119649131
(3-aminopyrrolidin-1-yl)-[6-(2-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 75469373

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119396940) is [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c23)C1.Cl.
What is the InChIKey of [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is OKUUFVSOFLJBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.ClH/c1-12-8-16(14(3)27-12)18-9-17(19-13(2)24-28-20(19)23-18)21(26)25-7-5-6-15(11-25)10-22-4;/h8-9,15,22H,5-7,10-11H2,1-4H3;1H.
What are the key properties of [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119396940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).