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

C22H21N3O — CID 24971419

IUPAC3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCc1cc(C)cc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIInChI=1S/C22H21N3O/c1-14-9-15(2)11-18(10-14)22-19-12-21(23-13-20(19)26-25-22)24-16(3)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyCYRHCHWHTHQZAV-INIZCTEOSA-N
MW343.43 g/mol
LogP5.68
Rot. Bonds4

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

3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (PubChem CID 24971419) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
PubChem CID24971419
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine
SMILESCc1cc(C)cc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1
InChIInChI=1S/C22H21N3O/c1-14-9-15(2)11-18(10-14)22-19-12-21(23-13-20(19)26-25-22)24-16(3)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeyCYRHCHWHTHQZAV-INIZCTEOSA-N
XLogP5.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The IUPAC name of 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine (CID 24971419) is 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is Cc1cc(C)cc(-c2noc3cnc(N[C@@H](C)c4ccccc4)cc23)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
The InChIKey is CYRHCHWHTHQZAV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21N3O/c1-14-9-15(2)11-18(10-14)22-19-12-21(23-13-20(19)26-25-22)24-16(3)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine?
3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine has a molecular weight of 343.43 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine is sourced from PubChem (CID 24971419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).