3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine

C21H19N3O — CID 24971418

IUPAC3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1
InChIInChI=1S/C21H19N3O/c1-14-8-10-17(11-9-14)21-18-12-20(22-13-19(18)25-24-21)23-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyOKIPMNUDSPZOMT-HNNXBMFYSA-N
MW329.40 g/mol
LogP5.37
Rot. Bonds4

About 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine

3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (PubChem CID 24971418) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
PubChem CID24971418
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1
InChIInChI=1S/C21H19N3O/c1-14-8-10-17(11-9-14)21-18-12-20(22-13-19(18)25-24-21)23-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyOKIPMNUDSPZOMT-HNNXBMFYSA-N
XLogP5.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The IUPAC name of 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (CID 24971418) is 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The canonical SMILES for 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is Cc1ccc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The InChIKey is OKIPMNUDSPZOMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-14-8-10-17(11-9-14)21-18-12-20(22-13-19(18)25-24-21)23-15(2)16-6-4-3-5-7-16/h3-13,15H,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine has a molecular weight of 329.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is sourced from PubChem (CID 24971418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).