3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile

C17H20N4O2 — CID 94180328

IUPAC3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
SMILESCc1noc(CN(Cc2cccc(C#N)c2)C[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20N4O2/c1-13-19-17(23-20-13)12-21(11-16-6-3-7-22-16)10-15-5-2-4-14(8-15)9-18/h2,4-5,8,16H,3,6-7,10-12H2,1H3/t16-/m0/s1
InChIKeyPUEUZAASZHYGPI-INIZCTEOSA-N
MW312.37 g/mol
LogP2.43
Rot. Bonds6

About 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile

3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile (PubChem CID 94180328) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
PubChem CID94180328
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
SMILESCc1noc(CN(Cc2cccc(C#N)c2)C[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20N4O2/c1-13-19-17(23-20-13)12-21(11-16-6-3-7-22-16)10-15-5-2-4-14(8-15)9-18/h2,4-5,8,16H,3,6-7,10-12H2,1H3/t16-/m0/s1
InChIKeyPUEUZAASZHYGPI-INIZCTEOSA-N
XLogP2.43
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3-iodophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzonitrile
CID 23961393
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 49309251
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455
N-[(3-cyanophenyl)methyl]-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
CID 86868338
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
CID 120751377
3-cyano-N-ethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 94198707
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
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
3-[[1,3-benzodioxol-5-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 43818588
1-[(2S)-oxolan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 39973516
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile (CID 94180328) is 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile is Cc1noc(CN(Cc2cccc(C#N)c2)C[C@@H]2CCCO2)n1.
What is the InChIKey of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is PUEUZAASZHYGPI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-19-17(23-20-13)12-21(11-16-6-3-7-22-16)10-15-5-2-4-14(8-15)9-18/h2,4-5,8,16H,3,6-7,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile?
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 94180328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).