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T5238535,,, :Molecular Weight510.52921 [g/mol]Molecular FormulaC23H2

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摘 要:T5238535,,, :Molecular Weight510.52921 [g/mol]Molecular FormulaC23H25F3N4O4SXLogP4.5H-Bond Donor0H-Bond Acceptor10Rotatable Bond Count7Exact Mass510.154861MonoIsotopic Mass510.154861Topological Polar Surface Area59Heavy Atom Count35Formal Charge0Co
[Synonyms]
T5238535


Properties Computed from Structure:Molecular Weight510.52921 [g/mol]Molecular FormulaC23H25F3N4O4SXLogP4.5H-Bond Donor0H-Bond Acceptor10Rotatable Bond Count7Exact Mass510.154861MonoIsotopic Mass510.154861Topological Polar Surface Area59Heavy Atom Count35Formal Charge0Complexity752Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-(3,4,
5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1/C23H25F3N4O4S/c1-31-18-11-15(12-19(32-2)20(18)33-3)21-27-30(22
(35)34-21)14-28-7-9-29(10-8-28)17-6-4-5-16(13-17)23(24,25)26/h4-6,
11-13H,7-10,14H2,1-3H3


Compound Info:CID: 2107191  Create Date: 2005-07-14

Similar Compounds: 10 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 10121187 - External ID: 2107191

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 25237202 - External ID: T5238535
   ChemSpider ( 1 )
SID: 37075049 - External ID: 1579596

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 5800463 - External ID: 5512160

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2107191Molecular Weight510.52921 [g/mol]Molecular FormulaC23H25F3N4O4SXLogP4.5H-Bond Donor0H-Bond Acceptor10  Links
Chemical Structure Search

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[Structure]
T5238535,,,   :Molecular Weight510.52921 [g/mol]Molecular FormulaC23H2

[ Properties Computed from Structure]
Molecular Weight510.52921 [g/mol]
Molecular FormulaC23H25F3N4O4S
XLogP4.5
H-Bond Donor0
H-Bond Acceptor10
Rotatable Bond Count7
Exact Mass510.154861
MonoIsotopic Mass510.154861
Topological Polar Surface Area59
Heavy Atom Count35
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5-(3,4,
5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1/C23H25F3N4O4S/c1-31-18-11-15(12-19(32-2)20(18)33-3)21-27-30(22
(35)34-21)14-28-7-9-29(10-8-28)17-6-4-5-16(13-17)23(24,25)26/h4-6,
11-13H,7-10,14H2,1-3H3

 
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