Geometry & MOs

Info

ID:	122351
PubChem CID:	50803564
Reduced:	ClSO2N6C25H25 (1)
Stoich.:	ABC2D6E25F25 (1)
Weight, g/mol:	492.174373
ΔH_f, kcal/mol:	13.46
Dipole, Da:	4.79
IP(EA), eV:	-8.7(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethylphenyl)-4-[[2-(2-fluorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)N2CCN(CC2)CC3=CC(=O)N4C(=N3)SC(=N4)C5=CC(=CC=C5)Cl)C

DOS

IR

Vibrations