(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride

C20H20ClN5O2 — CID 120840254

IUPAC(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
SMILESCl.c1cc(Cn2cnc3ccccc32)cc(-c2noc([C@H]3CNCCO3)n2)c1
InChIInChI=1S/C20H19N5O2.ClH/c1-2-7-17-16(6-1)22-13-25(17)12-14-4-3-5-15(10-14)19-23-20(27-24-19)18-11-21-8-9-26-18;/h1-7,10,13,18,21H,8-9,11-12H2;1H/t18-;/m1./s1
InChIKeyBPGJNRUNIFNNLZ-GMUIIQOCSA-N
MW397.87 g/mol
LogP3.22
Rot. Bonds4

About (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride

(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride (PubChem CID 120840254) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
PubChem CID120840254
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
SMILESCl.c1cc(Cn2cnc3ccccc32)cc(-c2noc([C@H]3CNCCO3)n2)c1
InChIInChI=1S/C20H19N5O2.ClH/c1-2-7-17-16(6-1)22-13-25(17)12-14-4-3-5-15(10-14)19-23-20(27-24-19)18-11-21-8-9-26-18;/h1-7,10,13,18,21H,8-9,11-12H2;1H/t18-;/m1./s1
InChIKeyBPGJNRUNIFNNLZ-GMUIIQOCSA-N
XLogP3.22
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 120840399
(2R)-2-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
CID 120840936
(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120835102
(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride
CID 120835896
(2S)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120836949
3-[[3-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 167887802
4-(5-morpholin-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135991810
2-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)morpholine
CID 62716226
(2R)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 120840650
(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 120833777
4-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-methylbenzenesulfonamide
CID 154860317
(2R)-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 120834902

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride?
The IUPAC name of (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride (CID 120840254) is (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride.
What is the SMILES notation for (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride?
The canonical SMILES for (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride is Cl.c1cc(Cn2cnc3ccccc32)cc(-c2noc([C@H]3CNCCO3)n2)c1.
What is the InChIKey of (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride?
The InChIKey is BPGJNRUNIFNNLZ-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H19N5O2.ClH/c1-2-7-17-16(6-1)22-13-25(17)12-14-4-3-5-15(10-14)19-23-20(27-24-19)18-11-21-8-9-26-18;/h1-7,10,13,18,21H,8-9,11-12H2;1H/t18-;/m1./s1.
What are the key properties of (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride?
(2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride has a molecular weight of 397.87 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(benzimidazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine;hydrochloride is sourced from PubChem (CID 120840254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).