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76351-98-9 | Benzamide,4-amino-5-bromo-2-methoxy-N-[8-(2-thienylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-,exo- (9CI)
CAS No: 76351-98-9 Catalog No: AG005DYX MDL No:
Product Description
Catalog Number:
AG005DYX
Chemical Name:
Benzamide,4-amino-5-bromo-2-methoxy-N-[8-(2-thienylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-,exo- (9CI)
CAS Number:
76351-98-9
Molecular Formula:
C20H24BrN3O2S
Molecular Weight:
450.3925
IUPAC Name:
4-amino-5-bromo-2-methoxy-N-[8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide
InChI:
InChI=1S/C20H24BrN3O2S/c1-26-19-10-18(22)17(21)9-16(19)20(25)23-12-7-13-4-5-14(8-12)24(13)11-15-3-2-6-27-15/h2-3,6,9-10,12-14H,4-5,7-8,11,22H2,1H3,(H,23,25)
InChI Key:
XKFUBWBKQRJZBJ-UHFFFAOYSA-N
SMILES:
COc1cc(N)c(cc1C(=O)NC1CC2CCC(C1)N2Cc1cccs1)Br
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
449.077g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
450.395g/mol
Monoisotopic Mass:
449.077g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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