(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

C16H16N4O — CID 104898777

IUPAC(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCc1cnc(-c2noc([C@@H](N)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C16H16N4O/c1-10-8-11(2)14(18-9-10)15-19-16(21-20-15)13(17)12-6-4-3-5-7-12/h3-9,13H,17H2,1-2H3/t13-/m0/s1
InChIKeyCRZQXGJRHHOOIM-ZDUSSCGKSA-N
MW280.33 g/mol
LogP2.80
Rot. Bonds3

About (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 104898777) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID104898777
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCc1cnc(-c2noc([C@@H](N)c3ccccc3)n2)c(C)c1
InChIInChI=1S/C16H16N4O/c1-10-8-11(2)14(18-9-10)15-19-16(21-20-15)13(17)12-6-4-3-5-7-12/h3-9,13H,17H2,1-2H3/t13-/m0/s1
InChIKeyCRZQXGJRHHOOIM-ZDUSSCGKSA-N
XLogP2.80
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-[3-(3-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898760
phenyl-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 43109480
1-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 113365455
(S)-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898630
(R)-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 29288002
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685966
4-[5-[amino(phenyl)methyl]-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888836
(S)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832487
(R)-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832490
(R)-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 106847418
(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
(S)-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103832497

Frequently Asked Questions

What is the IUPAC name of (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 104898777) is (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is Cc1cnc(-c2noc([C@@H](N)c3ccccc3)n2)c(C)c1.
What is the InChIKey of (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is CRZQXGJRHHOOIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-8-11(2)14(18-9-10)15-19-16(21-20-15)13(17)12-6-4-3-5-7-12/h3-9,13H,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
(S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 280.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 104898777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).