Geometry & MOs

Info

ID:	238664
PubChem CID:	92765008
Reduced:	O2N3C12H18 (2)
Stoich.:	A2B3C12D18 (2)
Weight, g/mol:	417.23108
ΔH_f, kcal/mol:	-76.83
Dipole, Da:	3.04
IP(EA), eV:	-8.4(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)CCNC(=O)[C@H]2CCCN(C2)CC3=NC(=NO3)C4=CC(=C(C=C4)OC)OC

DOS

IR

Vibrations