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876953-20-7 | 2(3H)-Benzothiazolone, 3-[2-(hexahydro-1H-azepin-1-yl)ethyl]-6-propyl-
CAS No: 876953-20-7 Catalog No: AG004GM3 MDL No:
Product Description
Catalog Number:
AG004GM3
Chemical Name:
2(3H)-Benzothiazolone, 3-[2-(hexahydro-1H-azepin-1-yl)ethyl]-6-propyl-
CAS Number:
876953-20-7
Molecular Formula:
C18H26N2OS
Molecular Weight:
318.4768
IUPAC Name:
3-[2-(azepan-1-yl)ethyl]-6-propyl-1,3-benzothiazol-2-one
InChI:
InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3
InChI Key:
JCCIEQKRVYXDHE-UHFFFAOYSA-N
SMILES:
CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.177g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.479g/mol
Monoisotopic Mass:
318.177g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
Literature
| Title | Journal |
|---|---|
| Synthesis and characterization of [³H]-SN56, a novel radioligand for the σ₁ receptor. | European journal of pharmacology 20110225 |
| Conversion of a highly selective sigma-1 receptor-ligand to sigma-2 receptor preferring ligands with anticocaine activity. | Journal of medicinal chemistry 20080313 |
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