[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H23N3O5 — CID 30765095

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)nc3onc(C)c23)cc1
InChIInChI=1S/C22H23N3O5/c1-13-11-18(20-14(2)25-30-21(20)24-13)22(28)29-12-19(27)17-8-6-16(7-9-17)5-4-10-23-15(3)26/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26)
InChIKeySQBHJTFLVNAXJC-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.95
Rot. Bonds8

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 30765095) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID30765095
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)nc3onc(C)c23)cc1
InChIInChI=1S/C22H23N3O5/c1-13-11-18(20-14(2)25-30-21(20)24-13)22(28)29-12-19(27)17-8-6-16(7-9-17)5-4-10-23-15(3)26/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26)
InChIKeySQBHJTFLVNAXJC-UHFFFAOYSA-N
XLogP2.95
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 32755600
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18132967
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-hydroxybenzoate
CID 7626635
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7628392
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9460448
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethoxybenzoate
CID 7874648
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 30388145
[2-(4-acetamidophenyl)-2-oxoethyl] 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680916

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 30765095) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is CC(=O)NCCCc1ccc(C(=O)COC(=O)c2cc(C)nc3onc(C)c23)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is SQBHJTFLVNAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-11-18(20-14(2)25-30-21(20)24-13)22(28)29-12-19(27)17-8-6-16(7-9-17)5-4-10-23-15(3)26/h6-9,11H,4-5,10,12H2,1-3H3,(H,23,26).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 30765095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).