Name: 9-cyclopentyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILES:
CC(C)N1C(=NC=N1)C2=NC3=C(S2)CCOC4=C3C=C(C=C4)C5CCCC5Molecular Processing
Molecular formula
C21H24N4OS
Molecular weight
380.52
Exact mass
380.1671
XLogP
5.24
TPSA
52.83
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
27
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.476
Molar refractivity
107.36
Supplementary Information
InChIKey: AOIJYIWJHBCJGJ-UHFFFAOYSA-N
Synonyme
SCHEMBL1517814AOIJYIWJHBCJGJ-UHFFFAOYSA-N9-Cyclopentyl-2-(2-isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
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