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Oprea1_187175,Oprea1_845791,MLS001216684,ASN 03888903,SMR000599894,4-A

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摘 要:Oprea1_187175,Oprea1_845791,MLS001216684,ASN 03888903,SMR000599894,4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(cyclopentylcarbamoyl-pyridin-4-yl-methyl)-p-tolyl-amide], 4-amino-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(4-,meth
[Synonyms]
Oprea1_187175
Oprea1_845791
MLS001216684
ASN 03888903
SMR000599894
4-Amino-isothiazole-3,5-dicarboxylic acid 3-amide 5-[(cyclopentylcarbamoyl-pyridin-4-yl-methyl)-p-tolyl-amide]

[Structure]
Oprea1_187175,Oprea1_845791,MLS001216684,ASN 03888903,SMR000599894,4-A

[ Properties Computed from Structure]
Molecular Weight478.56664 [g/mol]
Molecular FormulaC24H26N6O3S
XLogP1.8
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count8
Exact Mass478.178709
MonoIsotopic Mass478.178709
Topological Polar Surface Area144
Heavy Atom Count34
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-amino-N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N'-(4-
methylphenyl)-1,2-thiazole-3,5-dicarboxamide
Canonical SMILES: CC1=CC=C(C=C1)N(C(C2=CC=NC=C2)C(=O)NC3CCCC3)C(=O)C4=C(C(=NS4)C(=O)N)N
InChI: InChI=1/C24H26N6O3S/c1-14-6-8-17(9-7-14)30(24(33)21-18(25)19(22(26)31)
29-34-21)20(15-10-12-27-13-11-15)23(32)28-16-4-2-3-5-16/h6-13,16,20H,
2-5,25H2,1H3,(H2,26,31)(H,28,32)/f/h28H,26H2

 
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