Geometry & MOs

Info

ID:	350233
PubChem CID:	127277311
Reduced:	SO3N5C17H27 (1)
Stoich.:	AB3C5D17E27 (1)
Weight, g/mol:	393.219846
ΔH_f, kcal/mol:	-106.96
Dipole, Da:	1.68
IP(EA), eV:	-9.14(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(azepan-1-yl)-2-oxoethyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CSC(=N1)C(C)NC(=O)N2CCN(CC2)C(=O)CN3CCOCC3

DOS

IR

Vibrations