1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-cyclohexylmethylideneamino]triazole-4-carboxamide

Formula:C25H33N9O2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-cyclohexylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.

MolName	1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-cyclohexylmethylideneamino]triazole-4-carboxamide
MolecularFormula	C25H33N9O2
Smiles	Nc1nonc1-n1nnc(C(N/N=C\C2CCCCC2)=O)c1CN1CCC(Cc2ccccc2)CC1
InChI	InChI=1S/C25H33N9O2/c26-23-24(31-36-30-23)34-21(17-33-13-11-19(12-14-33)15-18-7-3-1-4-8-18)22(28-32-34)25(35)29-27-16-20-9-5-2-6-10-20/h1,3-4,7-8,16,19-20H,2,5-6,9-15,17H2,(H2,26,30)(H,29,35)
InChIK	SQASCANDPIUSCP-UHFFFAOYSA-N
TotalMolweight	491.598
Molweight	491.598
MonoisotopicMass	491.275721
CLogP	3.8059
CLogS	-3.295
H Acceptors	11
H Donors	2
TotalSurfaceArea	388.86
Relative PSA	0.3078
PolarSurfaceArea	140.35
Druglikeness	0.31555
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index	0.55556
Fragments	1
Non HAtoms	36
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	16
Sp3Atoms	14
Symmetricatoms	6
Amines	1
AlkylAmines	1
Aromatic Nitrogens	5
BasicNitrogens	1
StereoCon

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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-cyclohexylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-benzylpiperidin-1-yl)methyl]-N-[(Z)-cyclohexylmethylideneamino]triazole-4-carboxamide

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