Geometry & MOs

Info

ID:	447535
PubChem CID:	135283683
Reduced:	ClSO3N6C16H21 (1)
Stoich.:	ABC3D6E16F21 (1)
Weight, g/mol:	414.124087
ΔH_f, kcal/mol:	-53.13
Dipole, Da:	6.96
IP(EA), eV:	-9.11(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(N=C(N1)C(=O)N[C@@H]2CCN(C[C@@H]2OCC)C3=NN=C(S3)C=O)Cl

DOS

IR

Vibrations