Geometry & MOs

Info

ID:	244295
PubChem CID:	99319721
Reduced:	OSN5C25H27 (1)
Stoich.:	ABC5D25E27 (1)
Weight, g/mol:	445.193632
ΔH_f, kcal/mol:	50.86
Dipole, Da:	2.19
IP(EA), eV:	-8.51(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=CC=CC=C2)[C@@H](C)NC(=O)[C@@H]3CCCN(C3)C4=NC5=CC=CC=C5S4

DOS

IR

Vibrations