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

C12H16BrClN4O3 — CID 120842220

IUPAC(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(-c2ccc(Br)o2)no1.Cl
InChIInChI=1S/C12H15BrN4O3.ClH/c1-6(2)10(14)12(18)15-5-9-16-11(17-20-9)7-3-4-8(13)19-7;/h3-4,6,10H,5,14H2,1-2H3,(H,15,18);1H/t10-;/m0./s1
InChIKeyDKPNWDMWLIEDJP-PPHPATTJSA-N
MW379.64 g/mol
LogP2.11
Rot. Bonds5

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

(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (PubChem CID 120842220) has the molecular formula C12H16BrClN4O3 and a molecular weight of 379.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
PubChem CID120842220
Molecular FormulaC12H16BrClN4O3
Molecular Weight379.64 g/mol
Exact Mass378.01
IUPAC Name(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)[C@H](N)C(=O)NCc1nc(-c2ccc(Br)o2)no1.Cl
InChIInChI=1S/C12H15BrN4O3.ClH/c1-6(2)10(14)12(18)15-5-9-16-11(17-20-9)7-3-4-8(13)19-7;/h3-4,6,10H,5,14H2,1-2H3,(H,15,18);1H/t10-;/m0./s1
InChIKeyDKPNWDMWLIEDJP-PPHPATTJSA-N
XLogP2.11
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-N-[(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)methyl]-3-methylbutanamide;hydrochloride
CID 120834896
(2S)-2-amino-N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 170355390
(2S)-2-amino-N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120834323
2-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 83624712
(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842810
(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
(2S)-2-amino-N-[[3-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide
CID 120840798
(2S)-2-amino-N-[[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120893766
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
(2S)-2-amino-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butanamide
CID 103797057
2-amino-3-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 103796130
3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
CID 138007040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride (CID 120842220) is (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is CC(C)[C@H](N)C(=O)NCc1nc(-c2ccc(Br)o2)no1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
The InChIKey is DKPNWDMWLIEDJP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15BrN4O3.ClH/c1-6(2)10(14)12(18)15-5-9-16-11(17-20-9)7-3-4-8(13)19-7;/h3-4,6,10H,5,14H2,1-2H3,(H,15,18);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride has a molecular weight of 379.64 g/mol, XLogP of 2.11, 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-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120842220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).