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2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide

ChemBase ID: 340350
Molecular Formular: C16H18N2O2S2
Molecular Mass: 334.45632
Monoisotopic Mass: 334.08096983
SMILES and InChIs

SMILES:
c1(nc(sc1)SC)C(=O)NCC1Cc2c(OCC1)cccc2
Canonical SMILES:
CSc1scc(n1)C(=O)NCC1CCOc2c(C1)cccc2
InChI:
InChI=1S/C16H18N2O2S2/c1-21-16-18-13(10-22-16)15(19)17-9-11-6-7-20-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H,17,19)
InChIKey:
HNIYREXHHUZNFC-UHFFFAOYSA-N

Cite this record

CBID:340350 http://www.chembase.cn/molecule-340350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
IUPAC Traditional name
2-(methylsulfanyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-carboxamide
Synonyms
2-(methylthio)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-thiazole-4-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 14.244772  H Acceptors
H Donor LogD (pH = 5.5) 3.596144 
LogD (pH = 7.4) 3.596144  Log P 3.5961442 
Molar Refractivity 90.2735 cm3 Polarizability 34.63326 Å3
Polar Surface Area 51.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -4.37 
Polar Surface Area 51.22 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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