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

C15H20ClFN4O3 — CID 120842810

IUPAC(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(COc2ccc(F)cc2)no1.Cl
InChIInChI=1S/C15H19FN4O3.ClH/c1-9(2)14(17)15(21)18-7-13-19-12(20-23-13)8-22-11-5-3-10(16)4-6-11;/h3-6,9,14H,7-8,17H2,1-2H3,(H,18,21);1H/t14-;/m0./s1
InChIKeyZDJFBYHSYBDWMM-UQKRIMTDSA-N
MW358.80 g/mol
LogP1.81
Rot. Bonds7

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

(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 120842810) has the molecular formula C15H20ClFN4O3 and a molecular weight of 358.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID120842810
Molecular FormulaC15H20ClFN4O3
Molecular Weight358.80 g/mol
Exact Mass358.12
IUPAC Name(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(COc2ccc(F)cc2)no1.Cl
InChIInChI=1S/C15H19FN4O3.ClH/c1-9(2)14(17)15(21)18-7-13-19-12(20-23-13)8-22-11-5-3-10(16)4-6-11;/h3-6,9,14H,7-8,17H2,1-2H3,(H,18,21);1H/t14-;/m0./s1
InChIKeyZDJFBYHSYBDWMM-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-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120893766
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
(2S)-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95277767
(2R)-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95277768
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 46692322
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713
(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842220
(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
CID 120834896
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (CID 120842810) is (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1nc(COc2ccc(F)cc2)no1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is ZDJFBYHSYBDWMM-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)8-22-11-5-3-10(16)4-6-11;/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-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-[(4-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-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120842810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).