2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid

C18H19N3O5S — CID 120526470

IUPAC2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(-c2cc(C(=O)NCCSCC(=O)O)c3c(C)noc3n2)c(C)o1
InChIInChI=1S/C18H19N3O5S/c1-9-6-12(11(3)25-9)14-7-13(16-10(2)21-26-18(16)20-14)17(24)19-4-5-27-8-15(22)23/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyBYALNHGINHPSSI-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.96
Rot. Bonds7

About 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526470) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526470
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1cc(-c2cc(C(=O)NCCSCC(=O)O)c3c(C)noc3n2)c(C)o1
InChIInChI=1S/C18H19N3O5S/c1-9-6-12(11(3)25-9)14-7-13(16-10(2)21-26-18(16)20-14)17(24)19-4-5-27-8-15(22)23/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyBYALNHGINHPSSI-UHFFFAOYSA-N
XLogP2.96
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]propanoic acid
CID 119351483
N-(2-aminoethyl)-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 119383829
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-(2-phenoxyethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 32934602
6-(2,5-dimethylfuran-3-yl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55869238
6-(2,5-dimethylfuran-3-yl)-N-[(4S)-4-hydroxyhexyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95784639
methyl 7-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]heptanoate
CID 36624558
6-(2,5-dimethylfuran-3-yl)-N-methoxy-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 33103458
2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]propanoic acid
CID 119349124
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[2-(propylcarbamoyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24617816
N-[2-(benzylamino)-2-oxoethyl]-6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46437325
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86836173
6-(2,5-dimethylfuran-3-yl)-3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55983289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 120526470) is 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1cc(-c2cc(C(=O)NCCSCC(=O)O)c3c(C)noc3n2)c(C)o1.
What is the InChIKey of 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is BYALNHGINHPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-9-6-12(11(3)25-9)14-7-13(16-10(2)21-26-18(16)20-14)17(24)19-4-5-27-8-15(22)23/h6-7H,4-5,8H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 389.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).