4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid

C20H21N3O5 — CID 119247236

IUPAC4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c2c(C)noc2n1
InChIInChI=1S/C20H21N3O5/c1-12-10-16(18-13(2)23-28-20(18)22-12)19(26)21-11-14-5-7-15(8-6-14)27-9-3-4-17(24)25/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyWKEVHNGJHQRVQD-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.01
Rot. Bonds8

About 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247236) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247236
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c2c(C)noc2n1
InChIInChI=1S/C20H21N3O5/c1-12-10-16(18-13(2)23-28-20(18)22-12)19(26)21-11-14-5-7-15(8-6-14)27-9-3-4-17(24)25/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyWKEVHNGJHQRVQD-UHFFFAOYSA-N
XLogP3.01
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 167941876
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71895516
3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 60735807
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[(2-methyl-5-nitropyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 120527428
3,6-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71898052
N-[[2-(methoxymethyl)phenyl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 32605719
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
3,6-dimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 87005260
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 119247236) is 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid is Cc1cc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c2c(C)noc2n1.
What is the InChIKey of 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is WKEVHNGJHQRVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12-10-16(18-13(2)23-28-20(18)22-12)19(26)21-11-14-5-7-15(8-6-14)27-9-3-4-17(24)25/h5-8,10H,3-4,9,11H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 383.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).