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1417794-56-9 | 1-Piperidinecarboxylic acid, 4-[(1,2-benzisothiazol-3-ylamino)methyl]-, 1,1-dimethylethyl ester
CAS No: 1417794-56-9 Catalog No: AG001H5U MDL No:
Product Description
Catalog Number:
AG001H5U
Chemical Name:
1-Piperidinecarboxylic acid, 4-[(1,2-benzisothiazol-3-ylamino)methyl]-, 1,1-dimethylethyl ester
CAS Number:
1417794-56-9
Molecular Formula:
C18H25N3O2S
Molecular Weight:
347.4750
IUPAC Name:
tert-butyl 4-[(1,2-benzothiazol-3-ylamino)methyl]piperidine-1-carboxylate
InChI:
InChI=1S/C18H25N3O2S/c1-18(2,3)23-17(22)21-10-8-13(9-11-21)12-19-16-14-6-4-5-7-15(14)24-20-16/h4-7,13H,8-12H2,1-3H3,(H,19,20)
InChI Key:
ONVFBVQVUKWUJH-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)CNc1nsc2c1cccc2)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:
4.3
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