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T5210387,,, :Molecular Weight437.55778 [g/mol]Molecular FormulaC23H2

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摘 要:T5210387,,, :Molecular Weight437.55778 [g/mol]Molecular FormulaC23H27N5O2SXLogP2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass437.188546MonoIsotopic Mass437.188546Topological Polar Surface Area84.6Heavy Atom Count31Form
[Synonyms]
T5210387


Properties Computed from Structure:Molecular Weight437.55778 [g/mol]Molecular FormulaC23H27N5O2SXLogP2H-Bond Donor1H-Bond Acceptor6Rotatable Bond Count5Tautomer Count2Exact Mass437.188546MonoIsotopic Mass437.188546Topological Polar Surface Area84.6Heavy Atom Count31Formal Charge0Complexity605Isotope Atom Count0Defined Atom StereoCenter Count0Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 1-[2-(morpholin-4-ylmethyl)-5-phenylthieno[3,
2-e]pyrimidin-4-yl]piperidine-4-carboxamide
Canonical SMILES: C1CN(CCC1C(=O)N)C2=C3C(=CSC3=NC(=N2)CN4CCOCC4)C5=CC=CC=C5
InChI: InChI=1/C23H27N5O2S/c24-21(29)17-6-8-28(9-7-17)22-20-18(16-4-2-1-3-5-16)
15-31-23(20)26-19(25-22)14-27-10-12-30-13-11-27/h1-5,15,17H,6-14H2,(H2,
24,29)/f/h24H2


Compound Info:CID: 2402081  Create Date: 2005-07-15

Similar Compounds: 140 Links


Substance Info:Substances: 4 Links

Category: [for same structure substances]Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID: 9339891 - External ID: 2402081

Substance Vendors: 2 Links
   Ambinter ( 1 )
SID: 28101560 - External ID: T5210387
   ChemSpider ( 1 )
SID: 30604367 - External ID: 1793822

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID: 7574853 - External ID: 5467439

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2402081Molecular Weight437.55778 [g/mol]Molecular FormulaC23H27N5O2SXLogP2H-Bond Donor1H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
T5210387,,,   :Molecular Weight437.55778 [g/mol]Molecular FormulaC23H2

[ Properties Computed from Structure]
Molecular Weight437.55778 [g/mol]
Molecular FormulaC23H27N5O2S
XLogP2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass437.188546
MonoIsotopic Mass437.188546
Topological Polar Surface Area84.6
Heavy Atom Count31
Formal Charge0
Complexity605
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: 1-[2-(morpholin-4-ylmethyl)-5-phenylthieno[3,
2-e]pyrimidin-4-yl]piperidine-4-carboxamide
Canonical SMILES: C1CN(CCC1C(=O)N)C2=C3C(=CSC3=NC(=N2)CN4CCOCC4)C5=CC=CC=C5
InChI: InChI=1/C23H27N5O2S/c24-21(29)17-6-8-28(9-7-17)22-20-18(16-4-2-1-3-5-16)
15-31-23(20)26-19(25-22)14-27-10-12-30-13-11-27/h1-5,15,17H,6-14H2,(H2,
24,29)/f/h24H2

 
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