Geometry & MOs

Info

ID:	331221
PubChem CID:	127248628
Reduced:	SO3N5C22H25 (1)
Stoich.:	AB3C5D22E25 (1)
Weight, g/mol:	416.108916
ΔH_f, kcal/mol:	-42.68
Dipole, Da:	4.85
IP(EA), eV:	-8.96(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidin-3-yl]pyrimidin-5-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C)S(=O)(=O)N2CCC(C2)C3=NC=NC=C3C4=CC(=NC=C4)N)OC

DOS

IR

Vibrations