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CID 45011445

PubChem CID
45011445
Structure
CID 45011445_small.png
Molecular Formula
Status
Non-live
Molecular Weight
498.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45011445.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C25H30N4O5S/c1-16(2)14-29-23(12-17-5-7-19(31-3)21(11-17)32-4)27-28-25(29)35-15-24(30)26-18-6-8-20-22(13-18)34-10-9-33-20/h5-8,11,13,16H,9-10,12,14-15H2,1-4H3,(H,26,30)

2.1.3 InChIKey

PFCQXDJHTSMXSO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)CC4=CC(=C(C=C4)OC)OC

2.2 Molecular Formula

C25H30N4O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
498.6 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
8
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
498.19369124 g/mol
Property Name
Monoisotopic Mass
Property Value
498.19369124 g/mol
Property Name
Topological Polar Surface Area
Property Value
122 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
674
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