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1-methyl-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

ChemBase ID: 410120
Molecular Formular: C14H13N3O2S
Molecular Mass: 287.33692
Monoisotopic Mass: 287.07284767
SMILES and InChIs

SMILES:
N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1ncsc1
Canonical SMILES:
O=C1CN(Cc2cscn2)C(=O)c2c(N1C)cccc2
InChI:
InChI=1S/C14H13N3O2S/c1-16-12-5-3-2-4-11(12)14(19)17(7-13(16)18)6-10-8-20-9-15-10/h2-5,8-9H,6-7H2,1H3
InChIKey:
PIHOKPWZNXDZHQ-UHFFFAOYSA-N

Cite this record

CBID:410120 http://www.chembase.cn/molecule-410120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(1,3-thiazol-4-ylmethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
IUPAC Traditional name
1-methyl-4-(1,3-thiazol-4-ylmethyl)-3H-1,4-benzodiazepine-2,5-dione
Synonyms
1-methyl-4-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.5389381  LogD (pH = 7.4) 0.53907967 
Log P 0.5390815  Molar Refractivity 75.6484 cm3
Polarizability 28.412922 Å3 Polar Surface Area 53.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.61  LOG S -2.08 
Polar Surface Area 53.51 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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