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

C17H20ClN5O2 — CID 120834896

IUPAC(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(-c2nccc3ccccc23)no1.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-10(2)14(18)17(23)20-9-13-21-16(22-24-13)15-12-6-4-3-5-11(12)7-8-19-15;/h3-8,10,14H,9,18H2,1-2H3,(H,20,23);1H/t14-;/m0./s1
InChIKeyWZIJHLZQQRJZQP-UQKRIMTDSA-N
MW361.83 g/mol
LogP2.31
Rot. Bonds5

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

(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride (PubChem CID 120834896) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
PubChem CID120834896
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(-c2nccc3ccccc23)no1.Cl
InChIInChI=1S/C17H19N5O2.ClH/c1-10(2)14(18)17(23)20-9-13-21-16(22-24-13)15-12-6-4-3-5-11(12)7-8-19-15;/h3-8,10,14H,9,18H2,1-2H3,(H,20,23);1H/t14-;/m0./s1
InChIKeyWZIJHLZQQRJZQP-UQKRIMTDSA-N
XLogP2.31
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 63948418
4-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63949082
methyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79475323
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetic acid
CID 63948422
(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842220
ethyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79481902
(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methanol
CID 63947643
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
CID 63950495
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 126840248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride (CID 120834896) is (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1nc(-c2nccc3ccccc23)no1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is WZIJHLZQQRJZQP-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H19N5O2.ClH/c1-10(2)14(18)17(23)20-9-13-21-16(22-24-13)15-12-6-4-3-5-11(12)7-8-19-15;/h3-8,10,14H,9,18H2,1-2H3,(H,20,23);1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.31, 5 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-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120834896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).