Home Other Building Blocks 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, hydrochloride (1:1), (3aR,7aS)-rel-

1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, hydrochloride (1:1), (3aR,7aS)-rel-

CAS No.:
129273-38-7
Catalog Number:
AG000Z0P
Molecular Formula:
C23H31ClN4O2S
Molecular Weight:
463.0358
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Product Description
Catalog Number:
AG000Z0P
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, hydrochloride (1:1), (3aR,7aS)-rel-
CAS Number:
129273-38-7
Molecular Formula:
C23H31ClN4O2S
Molecular Weight:
463.0358
MDL Number:
MFCD00890882
IUPAC Name:
(3aS,7aR)-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
InChI:
InChI=1S/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+;
InChI Key:
HIZFAPMOZFYELI-GNXQHMNLSA-N
SMILES:
O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)C2C1CCCC2.Cl
UNII:
T884I76TMN
Properties
Complexity:
615  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
462.186g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
463.037g/mol
Monoisotopic Mass:
462.186g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
85A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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Properties