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CID 45365809

PubChem CID
45365809
Structure
CID 45365809_small.png
Molecular Formula
Status
Non-live
Molecular Weight
443.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45365809.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide

2.1.2 InChI

InChI=1S/C23H29N3O2S2/c1-17-6-5-7-18(2)26(17)30(27,28)22-12-10-21(11-13-22)24-23(29)25-15-14-19-8-3-4-9-20(19)16-25/h3-4,8-13,17-18H,5-7,14-16H2,1-2H3,(H,24,29)

2.1.3 InChIKey

KRQSXWCOCFGWGE-UHFFFAOYSA-N

2.1.4 SMILES

CC1CCCC(N1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N3CCC4=CC=CC=C4C3)C

2.2 Molecular Formula

C23H29N3O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
443.6 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
443.17011952 g/mol
Property Name
Monoisotopic Mass
Property Value
443.17011952 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
690
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