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96337-50-7 molecular structure
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N-{[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide hydrochloride

ChemBase ID: 178643
Molecular Formular: C22H21ClFN3OS
Molecular Mass: 429.9380432
Monoisotopic Mass: 429.10778921
SMILES and InChIs

SMILES:
N1=C(c2c(N(C(C1)CNC(=O)c1ccsc1)C)cccc2)c1c(cccc1)F.Cl
Canonical SMILES:
O=C(c1ccsc1)NCC1CN=C(c2c(N1C)cccc2)c1ccccc1F.Cl
InChI:
InChI=1S/C22H20FN3OS.ClH/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26;/h2-11,14,16H,12-13H2,1H3,(H,25,27);1H
InChIKey:
JFZSUQQSHDYRGA-UHFFFAOYSA-N

Cite this record

CBID:178643 http://www.chembase.cn/molecule-178643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide hydrochloride
IUPAC Traditional name
tifluadom hydrochloride
Synonyms
N-[[5-(2-Fluorophenyl)-2,3-dihydro-1-methyl-1H-1,4-benzodiazepin-2-yl]methyl]-3-thiophenecarboxamide Hydrochloride
(+/-)-Tifluadom Hydrochloride
KC 5103
dl-Tifluadom Hydrochloride
Tifluadom Hydrochloride
CAS Number
96337-50-7
PubChem SID
164234553
PubChem CID
71752575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T439400 external link Add to cart
PubChem 71752575 external link
Data Source Data ID Price
TRC
T439400 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.939311  H Acceptors
H Donor LogD (pH = 5.5) 1.4379699 
LogD (pH = 7.4) 3.095425  Log P 4.4644036 
Molar Refractivity 111.1034 cm3 Polarizability 40.996613 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T439400 external link
Tifluadom, a κ-opioid agonist and cholecystokinin-A (CCK-A) receptor antagonist, was utilized as a model to prepare a series of 2-(aminomethyl)- and 3-(aminomethyl)-1,4-benzodiazepines.

REFERENCES

REFERENCES

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  • • Young, R., et al.: J. Med. Chem., 31, 656 (1988)
  • • Colmenarejo, G., et al.: J. Med. Chem., 44, 4370 (1988)
  • • Clark, D., et al.: J. Pharma. Sci., 88, 815 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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