Geometry & MOs

Info

ID:	137969
PubChem CID:	52293380
Reduced:	SO2N3C22H32 (1)
Stoich.:	AB2C3D22E32 (1)
Weight, g/mol:	401.213698
ΔH_f, kcal/mol:	-68.03
Dipole, Da:	6.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003660
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)CC2=CC=C(C=C2)CNC(=O)CCN3C(=CSC3=O)C)C

DOS

IR

Vibrations