Geometry & MOs

Info

ID:	56606
PubChem CID:	17487177
Reduced:	ClSO2N6C21H25 (1)
Stoich.:	ABC2D6E21F25 (1)
Weight, g/mol:	400.102768
ΔH_f, kcal/mol:	8.69
Dipole, Da:	4.46
IP(EA), eV:	-9.07(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC(C)N(CC1=NN=C(O1)C2=CC=CC=C2Cl)C(=O)CSC3=NN=C4N3CCCCC4

DOS

IR

Vibrations