N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

C17H22ClFN4O2 — CID 120860719

IUPACN-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(-c2nc(C3(N)CCC3)no2)cc1F.Cl
InChIInChI=1S/C17H21FN4O2.ClH/c1-10(2)8-14(23)20-13-5-4-11(9-12(13)18)15-21-16(22-24-15)17(19)6-3-7-17;/h4-5,9-10H,3,6-8,19H2,1-2H3,(H,20,23);1H
InChIKeyMTPFIUKNPYZVCR-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.62
Rot. Bonds5

About N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride

N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (PubChem CID 120860719) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
PubChem CID120860719
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC NameN-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
SMILESCC(C)CC(=O)Nc1ccc(-c2nc(C3(N)CCC3)no2)cc1F.Cl
InChIInChI=1S/C17H21FN4O2.ClH/c1-10(2)8-14(23)20-13-5-4-11(9-12(13)18)15-21-16(22-24-15)17(19)6-3-7-17;/h4-5,9-10H,3,6-8,19H2,1-2H3,(H,20,23);1H
InChIKeyMTPFIUKNPYZVCR-UHFFFAOYSA-N
XLogP3.62
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl]-3-methylbutanamide
CID 120857416
N-[2-fluoro-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylbutanamide
CID 120961469
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
N-[5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]methanesulfonamide
CID 120862980
1-[5-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120856441
N-[5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylphenyl]benzamide;hydrochloride
CID 120863605
1-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 120861030
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082
1-[[4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea
CID 120852189
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859350

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride (CID 120860719) is N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is CC(C)CC(=O)Nc1ccc(-c2nc(C3(N)CCC3)no2)cc1F.Cl.
What is the InChIKey of N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is MTPFIUKNPYZVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2.ClH/c1-10(2)8-14(23)20-13-5-4-11(9-12(13)18)15-21-16(22-24-15)17(19)6-3-7-17;/h4-5,9-10H,3,6-8,19H2,1-2H3,(H,20,23);1H.
What are the key properties of N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride?
N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 368.84 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 120860719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).