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

C20H16ClN3O — CID 24971420

IUPAC3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESC[C@H](Nc1cc2c(-c3cccc(Cl)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C20H16ClN3O/c1-13(14-6-3-2-4-7-14)23-19-11-17-18(12-22-19)25-24-20(17)15-8-5-9-16(21)10-15/h2-13H,1H3,(H,22,23)/t13-/m0/s1
InChIKeyCQYPOADQLJEUBB-ZDUSSCGKSA-N
MW349.82 g/mol
LogP5.72
Rot. Bonds4

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

3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (PubChem CID 24971420) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
PubChem CID24971420
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESC[C@H](Nc1cc2c(-c3cccc(Cl)c3)noc2cn1)c1ccccc1
InChIInChI=1S/C20H16ClN3O/c1-13(14-6-3-2-4-7-14)23-19-11-17-18(12-22-19)25-24-20(17)15-8-5-9-16(21)10-15/h2-13H,1H3,(H,22,23)/t13-/m0/s1
InChIKeyCQYPOADQLJEUBB-ZDUSSCGKSA-N
XLogP5.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (CID 24971420) is 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is C[C@H](Nc1cc2c(-c3cccc(Cl)c3)noc2cn1)c1ccccc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The InChIKey is CQYPOADQLJEUBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-13(14-6-3-2-4-7-14)23-19-11-17-18(12-22-19)25-24-20(17)15-8-5-9-16(21)10-15/h2-13H,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine has a molecular weight of 349.82 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is sourced from PubChem (CID 24971420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).