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CID 31462568

PubChem CID
31462568
Structure
CID 31462568_small.png
Molecular Formula
Status
Non-live
Molecular Weight
332.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 31462568.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,7aS)-7a-methyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

2.1.2 InChI

InChI=1S/C18H24N2O2S/c1-13(8-9-14-6-4-3-5-7-14)19-17(22)15-12-23-18(2)11-10-16(21)20(15)18/h3-7,13,15H,8-12H2,1-2H3,(H,19,22)/t13-,15-,18-/m0/s1

2.1.3 InChIKey

ROOVCXWTPMEDDP-YEWWUXTCSA-N

2.1.4 SMILES

C[C@@H](CCC1=CC=CC=C1)NC(=O)[C@@H]2CS[C@@]3(N2C(=O)CC3)C

2.2 Molecular Formula

C18H24N2O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.5 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
332.15584919 g/mol
Property Name
Monoisotopic Mass
Property Value
332.15584919 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
464
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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