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2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

ChemBase ID: 320163
Molecular Formular: C22H27N5O3S
Molecular Mass: 441.54648
Monoisotopic Mass: 441.18346075
SMILES and InChIs

SMILES:
n1(c(nc2c1c(C(=O)NC(c1nc(sc1)C)C)cc(c2)NC(=O)COC)C1CCC1)C
Canonical SMILES:
COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1csc(n1)C)C)C)C1CCC1
InChI:
InChI=1S/C22H27N5O3S/c1-12(18-11-31-13(2)24-18)23-22(29)16-8-15(25-19(28)10-30-4)9-17-20(16)27(3)21(26-17)14-6-5-7-14/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,29)(H,25,28)
InChIKey:
XFPLKKWFBAVGGH-UHFFFAOYSA-N

Cite this record

CBID:320163 http://www.chembase.cn/molecule-320163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutyl-5-(2-methoxyacetamido)-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
IUPAC Traditional name
2-cyclobutyl-6-(2-methoxyacetamido)-3-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
Synonyms
2-cyclobutyl-5-[(methoxyacetyl)amino]-1-methyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.371336  H Acceptors
H Donor LogD (pH = 5.5) 1.9857972 
LogD (pH = 7.4) 2.1229892  Log P 2.1250815 
Molar Refractivity 119.831 cm3 Polarizability 46.048336 Å3
Polar Surface Area 98.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.77  LOG S -6.3 
Polar Surface Area 98.14 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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