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N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
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ChemBase ID:
865846
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Molecular Formular:
C17H16N6OS2
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Molecular Mass:
384.47854
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Monoisotopic Mass:
384.08270116
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SMILES and InChIs
SMILES:
n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCCc1sc(nn1)N
Canonical SMILES:
Nc1nnc(s1)CCNC(=O)c1csc2n1cc(n2)c1ccccc1C
InChI:
InChI=1S/C17H16N6OS2/c1-10-4-2-3-5-11(10)12-8-23-13(9-25-17(23)20-12)15(24)19-7-6-14-21-22-16(18)26-14/h2-5,8-9H,6-7H2,1H3,(H2,18,22)(H,19,24)
InChIKey:
NYWZMCLTQPPXCP-UHFFFAOYSA-N
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Cite this record
CBID:865846 http://www.chembase.cn/molecule-865846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
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IUPAC Traditional name
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N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
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Synonyms
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N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-(2-methylphenyl)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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14.117444
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.9974692
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LogD (pH = 7.4)
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1.9990673
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Log P
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1.9990877
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Molar Refractivity
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115.3143 cm3
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Polarizability
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38.883728 Å3
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Polar Surface Area
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98.2 Å2
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Rotatable Bonds
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5
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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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3.13
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LOG S
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-4.68
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Polar Surface Area
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98.2 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