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(2S)-2-{[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-methylpentanamide
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ChemBase ID:
460060
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Molecular Formular:
C20H24N4O2S
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Molecular Mass:
384.49516
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Monoisotopic Mass:
384.16199703
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SMILES and InChIs
SMILES:
n12c(C(=O)N[C@H](C(=O)N)CC(C)C)csc1nc(c2)c1c(ccc(c1)C)C
Canonical SMILES:
CC(C[C@@H](C(=O)N)NC(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)C
InChI:
InChI=1S/C20H24N4O2S/c1-11(2)7-15(18(21)25)22-19(26)17-10-27-20-23-16(9-24(17)20)14-8-12(3)5-6-13(14)4/h5-6,8-11,15H,7H2,1-4H3,(H2,21,25)(H,22,26)/t15-/m0/s1
InChIKey:
RMKKPHKCHUTRRQ-HNNXBMFYSA-N
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Cite this record
CBID:460060 http://www.chembase.cn/molecule-460060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-methylpentanamide
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IUPAC Traditional name
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(2S)-2-{[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-methylpentanamide
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Synonyms
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N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.945297
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.3398092
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LogD (pH = 7.4)
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3.3413818
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Log P
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3.3414018
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Molar Refractivity
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118.2859 cm3
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Polarizability
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41.548927 Å3
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Polar Surface Area
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89.49 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.97
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LOG S
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-5.07
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Polar Surface Area
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89.49 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent