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1080028-80-3 | Zamicastat
CAS No: 1080028-80-3 Catalog No: AG01FNV9 MDL No:
Product Description
Catalog Number:
AG01FNV9
Chemical Name:
Zamicastat
CAS Number:
1080028-80-3
Molecular Formula:
C21H21F2N3OS
Molecular Weight:
401.4727
IUPAC Name:
4-[2-(benzylamino)ethyl]-3-[(3R)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1H-imidazole-2-thione
InChI:
InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)/t18-/m1/s1
InChI Key:
ZSSLCFLHEFXANG-GOSISDBHSA-N
SMILES:
Fc1cc2C[C@H](COc2c(c1)F)n1c(CCNCc2ccccc2)c[nH]c1=S
UNII:
YLU32D0DNV
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
401.137g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
401.476g/mol
Monoisotopic Mass:
401.137g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
68.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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