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CID 25396812

PubChem CID
25396812
Structure
CID 25396812_small.png
Molecular Formula
Status
Non-live
Molecular Weight
350.9 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25396812.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-1-ium-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

2.1.2 InChI

InChI=1S/C17H20ClN3OS/c1-12-19-16(11-23-12)17(22)20-15-3-2-8-21(10-15)9-13-4-6-14(18)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,20,22)/p+1/t15-/m0/s1

2.1.3 InChIKey

SWZOMBGYRGGBLP-HNNXBMFYSA-O

2.1.4 SMILES

CC1=NC(=CS1)C(=O)N[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)Cl

2.2 Molecular Formula

C17H21ClN3OS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.9 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
350.1093862 g/mol
Property Name
Monoisotopic Mass
Property Value
350.1093862 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
403
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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