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

C16H18N4O — CID 75445985

IUPAC3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nnc(C3CCCCC3)o2)c1
InChIInChI=1S/C16H18N4O/c17-10-12-5-4-6-13(9-12)11-18-16-20-19-15(21-16)14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,20)
InChIKeyINKWODMUTWLAQB-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.60
Rot. Bonds4

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

3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile (PubChem CID 75445985) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile
PubChem CID75445985
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2nnc(C3CCCCC3)o2)c1
InChIInChI=1S/C16H18N4O/c17-10-12-5-4-6-13(9-12)11-18-16-20-19-15(21-16)14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,20)
InChIKeyINKWODMUTWLAQB-UHFFFAOYSA-N
XLogP3.60
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
3-[(thian-2-ylmethylamino)methyl]benzonitrile
CID 80600472
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
2-(3-cyanophenyl)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
CID 144630686
3-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]benzonitrile
CID 60918207
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile (CID 75445985) is 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile is N#Cc1cccc(CNc2nnc(C3CCCCC3)o2)c1.
What is the InChIKey of 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is INKWODMUTWLAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-10-12-5-4-6-13(9-12)11-18-16-20-19-15(21-16)14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,20).
What are the key properties of 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile?
3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 75445985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).