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CID 45368626

PubChem CID
45368626
Structure
CID 45368626_small.png
Molecular Formula
Status
Non-live
Molecular Weight
522.7 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45368626.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide

2.1.2 InChI

InChI=1S/C28H34N4O2S2/c33-36(34,32-16-5-1-2-6-17-32)26-14-12-25(13-15-26)29-28(35)31-20-18-30(19-21-31)22-24-10-7-9-23-8-3-4-11-27(23)24/h3-4,7-15H,1-2,5-6,16-22H2,(H,29,35)

2.1.3 InChIKey

BMANSWUVFIQPJK-UHFFFAOYSA-N

2.1.4 SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCN(CC3)CC4=CC=CC5=CC=CC=C54

2.2 Molecular Formula

C28H34N4O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
522.7 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
5
Property Name
Exact Mass
Property Value
522.21231869 g/mol
Property Name
Monoisotopic Mass
Property Value
522.21231869 g/mol
Property Name
Topological Polar Surface Area
Property Value
96.4 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
808
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