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1002355-67-0 | 1-Piperidinecarboxylic acid, 4-(1,2-benzisothiazol-3-ylmethylamino)-, 1,1-dimethylethyl ester
CAS No: 1002355-67-0 Catalog No: AG0001BL MDL No:
Product Description
Catalog Number:
AG0001BL
Chemical Name:
1-Piperidinecarboxylic acid, 4-(1,2-benzisothiazol-3-ylmethylamino)-, 1,1-dimethylethyl ester
CAS Number:
1002355-67-0
Molecular Formula:
C18H25N3O2S
Molecular Weight:
347.4750
IUPAC Name:
tert-butyl 4-(1,2-benzothiazol-3-ylmethylamino)piperidine-1-carboxylate
InChI:
InChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)19-12-15-14-6-4-5-7-16(14)24-20-15/h4-7,13,19H,8-12H2,1-3H3
InChI Key:
KNWGSWWNEKHUBE-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)NCc1nsc2c1cccc2)OC(C)(C)C
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.167g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.477g/mol
Monoisotopic Mass:
347.167g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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