Geometry & MOs

Info

ID:	238665
PubChem CID:	92765009
Reduced:	OSN7C20H31 (1)
Stoich.:	ABC7D20E31 (1)
Weight, g/mol:	417.23108
ΔH_f, kcal/mol:	32.71
Dipole, Da:	8.55
IP(EA), eV:	-8.5(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-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

CCN1CCN(CC1)CCNC(=O)[C@@H]2CCCN(C2)C3=NN=C(S3)N4C=CC=C4

DOS

IR

Vibrations