An official website of the United States government

CID 45365878

PubChem CID
45365878
Structure
CID 45365878_small.png
Molecular Formula
Status
Non-live
Molecular Weight
514.8 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365878.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C27H38N4O2S2/c1-21(2)24-6-4-23(5-7-24)20-29-16-18-30(19-17-29)27(34)28-25-8-10-26(11-9-25)35(32,33)31-14-12-22(3)13-15-31/h4-11,21-22H,12-20H2,1-3H3,(H,28,34)

2.1.3 InChIKey

WZVXRKWOLMCCSB-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)CC4=CC=C(C=C4)C(C)C

2.2 Molecular Formula

C27H38N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
514.8 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
6
Property Name
Exact Mass
Property Value
514.24361881 g/mol
Property Name
Monoisotopic Mass
Property Value
514.24361881 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.4 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
767
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
0
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