CID 45011445
PubChem CID
45011445
Structure
Molecular Formula
Status
Non-live
Molecular Weight
498.6 g/mol
Dates
- Create:2010-03-26
Chemical Structure Depiction
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
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)
PFCQXDJHTSMXSO-UHFFFAOYSA-N
CC(C)CN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)CC4=CC(=C(C=C4)OC)OC
C25H30N4O5S
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS