1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C16H20ClN5O — CID 120868765

IUPAC1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cccc(Cn3ccnc3)c2)n1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-12(17-2)8-15-19-16(22-20-15)14-5-3-4-13(9-14)10-21-7-6-18-11-21;/h3-7,9,11-12,17H,8,10H2,1-2H3;1H
InChIKeyLBOOBLGLHAENOH-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.55
Rot. Bonds6

About 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120868765) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120868765
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cccc(Cn3ccnc3)c2)n1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-12(17-2)8-15-19-16(22-20-15)14-5-3-4-13(9-14)10-21-7-6-18-11-21;/h3-7,9,11-12,17H,8,10H2,1-2H3;1H
InChIKeyLBOOBLGLHAENOH-UHFFFAOYSA-N
XLogP2.55
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
1-[5-(4-imidazol-1-yl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867542
3-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 72937186
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
N-ethyl-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867248
1-[5-(1-benzylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867235
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
N-[3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120866192
N-methyl-1-[5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868941
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
N-methyl-1-[5-[4-(pyridin-4-ylmethoxy)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869151
1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867371

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120868765) is 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cccc(Cn3ccnc3)c2)n1.Cl.
What is the InChIKey of 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is LBOOBLGLHAENOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O.ClH/c1-12(17-2)8-15-19-16(22-20-15)14-5-3-4-13(9-14)10-21-7-6-18-11-21;/h3-7,9,11-12,17H,8,10H2,1-2H3;1H.
What are the key properties of 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(imidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120868765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).