(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride

C15H20ClFN4O3 — CID 120893766

IUPAC(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(COc2cccc(F)c2)no1.Cl
InChIInChI=1S/C15H19FN4O3.ClH/c1-9(2)14(17)15(21)18-7-13-19-12(20-23-13)8-22-11-5-3-4-10(16)6-11;/h3-6,9,14H,7-8,17H2,1-2H3,(H,18,21);1H/t14-;/m0./s1
InChIKeyMGAHSZBKWMJRPA-UQKRIMTDSA-N
MW358.80 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 120893766) has the molecular formula C15H20ClFN4O3 and a molecular weight of 358.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID120893766
Molecular FormulaC15H20ClFN4O3
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(COc2cccc(F)c2)no1.Cl
InChIInChI=1S/C15H19FN4O3.ClH/c1-9(2)14(17)15(21)18-7-13-19-12(20-23-13)8-22-11-5-3-4-10(16)6-11;/h3-6,9,14H,7-8,17H2,1-2H3,(H,18,21);1H/t14-;/m0./s1
InChIKeyMGAHSZBKWMJRPA-UQKRIMTDSA-N
XLogP1.81
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842810
2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylbutanamide
CID 110481408
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-prop-2-ynylacetamide
CID 100644076
2-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 120893665
1-cyclopropyl-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 120893699
N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 120893632
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
1-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 54961430
(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
CID 120834896
(2S)-2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylpentanamide
CID 110482529
(2S)-N-[[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 92903063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (CID 120893766) is (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1nc(COc2cccc(F)c2)no1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is MGAHSZBKWMJRPA-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H19FN4O3.ClH/c1-9(2)14(17)15(21)18-7-13-19-12(20-23-13)8-22-11-5-3-4-10(16)6-11;/h3-6,9,14H,7-8,17H2,1-2H3,(H,18,21);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 358.80 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120893766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).