An official website of the United States government

CID 45017444

PubChem CID
45017444
Structure
CID 45017444_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45017444.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C16H24N6O2S2/c1-4-12-11(2)26-15(17-12)18-14(23)10-25-16-20-19-13(21(16)3)9-22-5-7-24-8-6-22/h4-10H2,1-3H3,(H,17,18,23)

2.1.3 InChIKey

BBSCVQMFLNBFRE-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2C)CN3CCOCC3)C

2.2 Molecular Formula

C16H24N6O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.5 g/mol
Property Name
XLogP3-AA
Property Value
1.3
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
7
Property Name
Exact Mass
Property Value
396.14021638 g/mol
Property Name
Monoisotopic Mass
Property Value
396.14021638 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
468
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