Geometry & MOs

Info

ID:	170074
PubChem CID:	75193335
Reduced:	ClOSN5C29H32 (1)
Stoich.:	ABCD5E29F32 (1)
Weight, g/mol:	522.246476
ΔH_f, kcal/mol:	51.11
Dipole, Da:	9.07
IP(EA), eV:	-8.93(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CC=C(C=C2)CSC3=NC(=CC(=N3)Cl)N4CCN(CC4)CC=CC5=CC=CC=C5

DOS

IR

Vibrations