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

C20H27ClN6O2 — CID 120840932

IUPAC(2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCc1cc(C)n(Cc2cccc(-c3noc(CNC(=O)[C@@H](N)C(C)C)n3)c2)n1.Cl
InChIInChI=1S/C20H26N6O2.ClH/c1-12(2)18(21)20(27)22-10-17-23-19(25-28-17)16-7-5-6-15(9-16)11-26-14(4)8-13(3)24-26;/h5-9,12,18H,10-11,21H2,1-4H3,(H,22,27);1H/t18-;/m0./s1
InChIKeyXHMUCPJTSHDYQD-FERBBOLQSA-N
MW418.93 g/mol
LogP2.62
Rot. Bonds7

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

(2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 120840932) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID120840932
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name(2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCc1cc(C)n(Cc2cccc(-c3noc(CNC(=O)[C@@H](N)C(C)C)n3)c2)n1.Cl
InChIInChI=1S/C20H26N6O2.ClH/c1-12(2)18(21)20(27)22-10-17-23-19(25-28-17)16-7-5-6-15(9-16)11-26-14(4)8-13(3)24-26;/h5-9,12,18H,10-11,21H2,1-4H3,(H,22,27);1H/t18-;/m0./s1
InChIKeyXHMUCPJTSHDYQD-FERBBOLQSA-N
XLogP2.62
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 136562024
(2S)-2-amino-N-[[3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120840798
3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840924
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55940777
(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-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-(2-methylidenecyclopropyl)-1,2,4-oxadiazole
CID 154768841
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 132655000
[4-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine;hydrochloride
CID 120955818
5-(1,2-dimethylbenzimidazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 86905057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (CID 120840932) is (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is Cc1cc(C)n(Cc2cccc(-c3noc(CNC(=O)[C@@H](N)C(C)C)n3)c2)n1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is XHMUCPJTSHDYQD-FERBBOLQSA-N. The full InChI is InChI=1S/C20H26N6O2.ClH/c1-12(2)18(21)20(27)22-10-17-23-19(25-28-17)16-7-5-6-15(9-16)11-26-14(4)8-13(3)24-26;/h5-9,12,18H,10-11,21H2,1-4H3,(H,22,27);1H/t18-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 418.93 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120840932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).