Geometry & MOs

Info

ID:	196572
PubChem CID:	78848857
Reduced:	OSN8C21H26 (1)
Stoich.:	ABC8D21E26 (1)
Weight, g/mol:	438.163809
ΔH_f, kcal/mol:	66.28
Dipole, Da:	3.01
IP(EA), eV:	-8.8(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

Drug info:

PubChemData

Smile

CC(C(=O)N1CCN(CC1)C2=NC=CC=N2)N3CCN(CC3)C4=C5C=CSC5=NC=N4

DOS

IR

Vibrations