Geometry & MOs

Info

ID:	244294
PubChem CID:	99319719
Reduced:	OSN4C25H26 (1)
Stoich.:	ABC4D25E26 (1)
Weight, g/mol:	445.193632
ΔH_f, kcal/mol:	44.92
Dipole, Da:	3.96
IP(EA), eV:	-8.69(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC(=N2)C)CC(=O)N[C@@H](C)C3=C(N(N=C3)C4=CC=CC=C4)C

DOS

IR

Vibrations