Geometry & MOs

Info

ID:	135878
PubChem CID:	51952333
Reduced:	OS2N5C21H26 (1)
Stoich.:	AB2C5D21E26 (1)
Weight, g/mol:	427.150053
ΔH_f, kcal/mol:	35.89
Dipole, Da:	7.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756051
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-(2-sulfanylidene-1H-imidazol-3-yl)benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](C[NH+](C1)CC2=CSC(=N2)NC(=O)C3=CC=C(C=C3)N4C=CNC4=S)C

DOS

IR

Vibrations