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ASN 03572841 3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenyl-N-(4-phenyl-

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摘 要:ASN 03572841 3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenyl-N-(4-phenyl-1,,3-thiazol-2-yl)thieno[4,5-d]pyrazole-5-carboxamide,Canonical SMILES: CC1=NN(C2=C1C=C(S2)C(=O)N(CCCN3CCOCC3)C4=NC(=CS4)C5=CC=CC=C5)C6=CC=CC=C6,InChI: InChI=1/C29H29N5O2S2/c1-21-2
[Synonyms]
ASN 03572841
[Structure]
ASN 03572841 3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenyl-N-(4-phenyl-

[ Properties Computed from Structure]
Molecular Weight543.70286 [g/mol]
Molecular FormulaC29H29N5O2S2
XLogP4.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count8
Exact Mass543.176267
MonoIsotopic Mass543.176267
Topological Polar Surface Area63.5
Heavy Atom Count38
Formal Charge0
Complexity774
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-methyl-N-(3-morpholin-4-ylpropyl)-1-phenyl-N-(4-phenyl-1,
3-thiazol-2-yl)thieno[4,5-d]pyrazole-5-carboxamide
Canonical SMILES: CC1=NN(C2=C1C=C(S2)C(=O)N(CCCN3CCOCC3)C4=NC(=CS4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1/C29H29N5O2S2/c1-21-24-19-26(38-28(24)34(31-21)23-11-6-3-7-12-23)
27(35)33(14-8-13-32-15-17-36-18-16-32)29-30-25(20-37-29)22-9-4-2-5-10-
22/h2-7,9-12,19-20H,8,13-18H2,1H3

 
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