Geometry & MOs

Info

ID:	40860
PubChem CID:	8144859
Reduced:	OS2N4C20H25 (1)
Stoich.:	AB2C4D20E25 (1)
Weight, g/mol:	400.139154
ΔH_f, kcal/mol:	72.03
Dipole, Da:	12.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821272
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-benzylpiperidin-1-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole-2-thione

Drug info:

PubChemData

Smile

CC1=NC(=CS1)CC2=NN(C(=S)O2)C[NH+]3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations