CCC1=C(N=C(N1)C(=O)NC2CCN(CC2N)C3=NC4=CC=CC(=C4S3)C(=O)OCC)Cl
Name: ethyl 2-[(3S,4R)-3-amino-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
SMILES: CCC1=C(N=C(N1)C(=O)NC2CCN(CC2N)C3=NC4=CC=CC(=C4S3)C(=O)OCC)Cl

Molecular Processing

Molecular formula
C21H25ClN6O3S
Molecular weight
476.99
Exact mass
476.1397
XLogP
2.75
TPSA
126.23
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
32
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.429
Molar refractivity
124.61

Supplementary Information

InChIKey: LJCMSMIOSVIGSQ-GXTWGEPZSA-N
Synonyme
SCHEMBL2822757LJCMSMIOSVIGSQ-GXTWGEPZSA-NEthyl 2-[(3S,4R)-3-amino-4-{[(4-chloro-5-ethyl-1H-imidazol-2-yl)carbonyl]amino}piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
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