Geometry & MOs

Info

ID:	158723
PubChem CID:	56465221
Reduced:	OSN5C23H33 (1)
Stoich.:	ABC5D23E33 (1)
Weight, g/mol:	438.170117
ΔH_f, kcal/mol:	-6.77
Dipole, Da:	2.63
IP(EA), eV:	-8.31(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)SC)C)CCC(=O)NC(CN2CCN(CC2)C)C3=CC=CC=C3

DOS

IR

Vibrations