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CID 45368711

PubChem CID
45368711
Structure
CID 45368711_small.png
Molecular Formula
Status
Non-live
Molecular Weight
464.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368711.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-cyclopentyl-N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C23H36N4O2S2/c1-18-6-5-7-19(2)27(18)31(28,29)22-12-10-20(11-13-22)24-23(30)26-16-14-25(15-17-26)21-8-3-4-9-21/h10-13,18-19,21H,3-9,14-17H2,1-2H3,(H,24,30)

2.1.3 InChIKey

SGZFRSXZONUIJQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)C4CCCC4)C

2.2 Molecular Formula

C23H36N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
464.7 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
464.22796875 g/mol
Property Name
Monoisotopic Mass
Property Value
464.22796875 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.4 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
694
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS