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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

ChemBase ID: 320976
Molecular Formular: C19H18N4O2S2
Molecular Mass: 398.50182
Monoisotopic Mass: 398.08711784
SMILES and InChIs

SMILES:
c12c(c3ncccn3)cccc2CC(O1)CNC(=O)CSc1nc(cs1)C
Canonical SMILES:
O=C(CSc1scc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ncccn1
InChI:
InChI=1S/C19H18N4O2S2/c1-12-10-26-19(23-12)27-11-16(24)22-9-14-8-13-4-2-5-15(17(13)25-14)18-20-6-3-7-21-18/h2-7,10,14H,8-9,11H2,1H3,(H,22,24)
InChIKey:
VCFPHBLXBSGVFG-UHFFFAOYSA-N

Cite this record

CBID:320976 http://www.chembase.cn/molecule-320976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
IUPAC Traditional name
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
Synonyms
2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

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 14.687381  H Acceptors
H Donor LogD (pH = 5.5) 2.8432217 
LogD (pH = 7.4) 2.8432755  Log P 2.8432763 
Molar Refractivity 116.6486 cm3 Polarizability 41.39579 Å3
Polar Surface Area 77.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.72  LOG S -5.33 
Polar Surface Area 77.0 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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