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81735-48-0 | 1-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)-3-PHENYL-2-PIPERAZIN ONE OXALATE
CAS No: 81735-48-0 Catalog No: AG005189 MDL No:
Product Description
Catalog Number:
AG005189
Chemical Name:
1-((4,4-DIMETHYL-4H-1,3-BENZOTHIAZIN-2-YL)METHYL)-3-PHENYL-2-PIPERAZIN ONE OXALATE
CAS Number:
81735-48-0
Molecular Formula:
C23H25N3O5S
Molecular Weight:
455.5267
IUPAC Name:
1-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-phenylpiperazin-2-one;oxalic acid
InChI:
InChI=1S/C21H23N3OS.C2H2O4/c1-21(2)16-10-6-7-11-17(16)26-18(23-21)14-24-13-12-22-19(20(24)25)15-8-4-3-5-9-15;3-1(4)2(5)6/h3-11,19,22H,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChI Key:
NHNZEOPXABIHKI-UHFFFAOYSA-N
SMILES:
O=C1N(CCNC1c1ccccc1)CC1=NC(c2c(S1)cccc2)(C)C.OC(=O)C(=O)O
Properties
Complexity:
627
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.151g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
455.529g/mol
Monoisotopic Mass:
455.151g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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