CID 51542898
PubChem CID
51542898
Structure
Molecular Formula
Status
Non-live
Molecular Weight
498.6 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
InChI=1S/C26H22N6OS2/c1-17-9-6-7-13-22(17)32-23(20-12-8-14-27-15-20)30-31-26(32)35-18(2)24(33)29-25-28-21(16-34-25)19-10-4-3-5-11-19/h3-16,18H,1-2H3,(H,28,29,33)/t18-/m0/s1
CBLCQBIRDOXDBW-SFHVURJKSA-N
CC1=CC=CC=C1N2C(=NN=C2S[C@@H](C)C(=O)NC3=NC(=CS3)C4=CC=CC=C4)C5=CN=CC=C5
C26H22N6OS2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
498.6 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
498.12965169 g/mol
Property Name
Monoisotopic Mass
Property Value
498.12965169 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
695
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
Old substance
Old substance
CONTENTS