Geometry & MOs

Info

ID:	140722
PubChem CID:	52747042
Reduced:	S2O3N4C23H24 (1)
Stoich.:	A2B3C4D23E24 (1)
Weight, g/mol:	447.176268
ΔH_f, kcal/mol:	-36.1
Dipole, Da:	7.88
IP(EA), eV:	-8.63(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)SC2=CC=C(C=C2)NC(=O)N3CCN(CC3)C(=O)C4=CC(=CC=C4)OC

DOS

IR

Vibrations