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5845-26-1 molecular structure
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5-[2-(dimethylamino)ethyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

ChemBase ID: 129903
Molecular Formular: C19H22N2OS
Molecular Mass: 326.45578
Monoisotopic Mass: 326.14528433
SMILES and InChIs

SMILES:
O=C1N(c2c(SC(c3ccccc3)C1)cccc2)CCN(C)C
Canonical SMILES:
CN(CCN1C(=O)CC(Sc2c1cccc2)c1ccccc1)C
InChI:
InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
InChIKey:
QJJXOEFWXSQISU-UHFFFAOYSA-N

Cite this record

CBID:129903 http://www.chembase.cn/molecule-129903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(dimethylamino)ethyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
IUPAC Traditional name
tiazesim
Synonyms
SQ-10,496
Tiazesim
CAS Number
5845-26-1
PubChem SID
162224189
PubChem CID
22107
Chemspider ID
20775
Unique Ingredient Identifier
44G76ZB85O
Wikipedia Title
Tiazesim

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.485146  H Acceptors
H Donor LogD (pH = 5.5) 0.6201736 
LogD (pH = 7.4) 2.3941505  Log P 3.2369099 
Molar Refractivity 97.3364 cm3 Polarizability 37.8762 Å3
Polar Surface Area 23.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
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Legal Status
Rx-only expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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