(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

C14H14FN5O — CID 29038509

IUPAC(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCc1ccc(-c2noc([C@@H](N)Cc3cnc[nH]3)n2)cc1F
InChIInChI=1S/C14H14FN5O/c1-8-2-3-9(4-11(8)15)13-19-14(21-20-13)12(16)5-10-6-17-7-18-10/h2-4,6-7,12H,5,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyRLQKSZOIMSXNHO-LBPRGKRZSA-N
MW287.30 g/mol
LogP2.15
Rot. Bonds4

About (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 29038509) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID29038509
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCc1ccc(-c2noc([C@@H](N)Cc3cnc[nH]3)n2)cc1F
InChIInChI=1S/C14H14FN5O/c1-8-2-3-9(4-11(8)15)13-19-14(21-20-13)12(16)5-10-6-17-7-18-10/h2-4,6-7,12H,5,16H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyRLQKSZOIMSXNHO-LBPRGKRZSA-N
XLogP2.15
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29038512
4-[5-[1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810172
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 43627406
ethane;2-(1H-imidazol-5-yl)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 142606147
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;hydrochloride
CID 119947990
(1R)-2-(1H-imidazol-5-yl)-1-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104982353
(1S)-2-(1H-imidazol-5-yl)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 29273811
(1R)-2-(1H-imidazol-5-yl)-1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894645
(1S)-2-(1H-imidazol-5-yl)-1-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894644
(1R)-2-(1H-imidazol-5-yl)-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104894573
(1S)-2-(1H-imidazol-5-yl)-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104894568
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 71756178

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 29038509) is (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is Cc1ccc(-c2noc([C@@H](N)Cc3cnc[nH]3)n2)cc1F.
What is the InChIKey of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is RLQKSZOIMSXNHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-8-2-3-9(4-11(8)15)13-19-14(21-20-13)12(16)5-10-6-17-7-18-10/h2-4,6-7,12H,5,16H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
(1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 287.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 29038509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).