CID 45362454
PubChem CID
45362454
Structure
Molecular Formula
Status
Non-live
Molecular Weight
474.6 g/mol
Dates
- Create:2010-05-14
Chemical Structure Depiction
2-[[2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
InChI=1S/C20H22N6O4S2/c1-5-26-17(12-6-7-13-14(8-12)30-10-29-13)23-24-20(26)31-9-15(27)22-19-21-11(2)16(32-19)18(28)25(3)4/h6-8H,5,9-10H2,1-4H3,(H,21,22,27)
IJQPTQKJDCWDSX-UHFFFAOYSA-N
CCN1C(=NN=C1SCC(=O)NC2=NC(=C(S2)C(=O)N(C)C)C)C3=CC4=C(C=C3)OCO4
C20H22N6O4S2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
474.6 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
474.11439555 g/mol
Property Name
Monoisotopic Mass
Property Value
474.11439555 g/mol
Property Name
Topological Polar Surface Area
Property Value
165 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
688
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
Old substance
CONTENTS