N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine

C17H22FN3O2 — CID 42395527

IUPACN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
SMILESCN(Cc1nc(Cc2ccccc2F)no1)C[C@@H]1CCCCO1
InChIInChI=1S/C17H22FN3O2/c1-21(11-14-7-4-5-9-22-14)12-17-19-16(20-23-17)10-13-6-2-3-8-15(13)18/h2-3,6,8,14H,4-5,7,9-12H2,1H3/t14-/m0/s1
InChIKeyKGLLORHMBUMGMV-AWEZNQCLSA-N
MW319.38 g/mol
LogP2.80
Rot. Bonds6

About N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine

N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine (PubChem CID 42395527) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
PubChem CID42395527
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
SMILESCN(Cc1nc(Cc2ccccc2F)no1)C[C@@H]1CCCCO1
InChIInChI=1S/C17H22FN3O2/c1-21(11-14-7-4-5-9-22-14)12-17-19-16(20-23-17)10-13-6-2-3-8-15(13)18/h2-3,6,8,14H,4-5,7,9-12H2,1H3/t14-/m0/s1
InChIKeyKGLLORHMBUMGMV-AWEZNQCLSA-N
XLogP2.80
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86825135
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 42189863
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)cyclopentanamine
CID 126783794
2-fluoro-3-[[methyl(oxan-2-ylmethyl)amino]methyl]benzoic acid
CID 107119393
1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 97286454
2-[(2-fluorophenyl)methyl]oxane
CID 20724373
N-[[6-[[methyl(oxan-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]propan-2-amine
CID 106906089
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-[(2S)-oxolan-2-yl]methanamine
CID 127923306
N-methyl-1-(oxan-2-yl)-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]methanamine
CID 86825192
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
1-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64671461

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine?
The IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine (CID 42395527) is N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine is CN(Cc1nc(Cc2ccccc2F)no1)C[C@@H]1CCCCO1.
What is the InChIKey of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine?
The InChIKey is KGLLORHMBUMGMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-21(11-14-7-4-5-9-22-14)12-17-19-16(20-23-17)10-13-6-2-3-8-15(13)18/h2-3,6,8,14H,4-5,7,9-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine?
N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine has a molecular weight of 319.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine is sourced from PubChem (CID 42395527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).