4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid

C22H24N4O4 — CID 126498375

IUPAC4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
SMILESCc1noc(C)c1CN1CCOc2ccnc(N[C@@H](C)c3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C22H24N4O4/c1-13(16-4-6-17(7-5-16)22(27)28)24-21-20-19(8-9-23-21)29-11-10-26(20)12-18-14(2)25-30-15(18)3/h4-9,13H,10-12H2,1-3H3,(H,23,24)(H,27,28)/t13-/m0/s1
InChIKeyJXDIBLSZOXDXFY-ZDUSSCGKSA-N
MW408.46 g/mol
LogP3.96
Rot. Bonds6

About 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid (PubChem CID 126498375) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
PubChem CID126498375
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
SMILESCc1noc(C)c1CN1CCOc2ccnc(N[C@@H](C)c3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C22H24N4O4/c1-13(16-4-6-17(7-5-16)22(27)28)24-21-20-19(8-9-23-21)29-11-10-26(20)12-18-14(2)25-30-15(18)3/h4-9,13H,10-12H2,1-3H3,(H,23,24)(H,27,28)/t13-/m0/s1
InChIKeyJXDIBLSZOXDXFY-ZDUSSCGKSA-N
XLogP3.96
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid (CID 126498375) is 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid is Cc1noc(C)c1CN1CCOc2ccnc(N[C@@H](C)c3ccc(C(=O)O)cc3)c21.
What is the InChIKey of 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
The InChIKey is JXDIBLSZOXDXFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(16-4-6-17(7-5-16)22(27)28)24-21-20-19(8-9-23-21)29-11-10-26(20)12-18-14(2)25-30-15(18)3/h4-9,13H,10-12H2,1-3H3,(H,23,24)(H,27,28)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 126498375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).