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139617-46-2 | Ethanone, 1-[4,5-dihydro-4-phenyl-5-(phenylmethyl)-5-(1-piperidinyl)-1,3,4-thiadiazol-2-yl]-
CAS No: 139617-46-2 Catalog No: AG001BED MDL No:
Product Description
Catalog Number:
AG001BED
Chemical Name:
Ethanone, 1-[4,5-dihydro-4-phenyl-5-(phenylmethyl)-5-(1-piperidinyl)-1,3,4-thiadiazol-2-yl]-
CAS Number:
139617-46-2
Molecular Formula:
C22H25N3OS
Molecular Weight:
379.5184
IUPAC Name:
1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)ethanone
InChI:
InChI=1S/C22H25N3OS/c1-18(26)21-23-25(20-13-7-3-8-14-20)22(27-21,24-15-9-4-10-16-24)17-19-11-5-2-6-12-19/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChI Key:
ZGVLCQSILMLAAX-UHFFFAOYSA-N
SMILES:
CC(=O)C1=NN(C(S1)(Cc1ccccc1)N1CCCCC1)c1ccccc1
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.172g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
379.522g/mol
Monoisotopic Mass:
379.172g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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