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3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide

ChemBase ID: 321460
Molecular Formular: C16H17N5O2S
Molecular Mass: 343.40348
Monoisotopic Mass: 343.11029581
SMILES and InChIs

SMILES:
c1(NC(=O)c2cc(CN(C(c3nocc3)C)C)ccc2)snnc1
Canonical SMILES:
CN(C(c1nocc1)C)Cc1cccc(c1)C(=O)Nc1cnns1
InChI:
InChI=1S/C16H17N5O2S/c1-11(14-6-7-23-19-14)21(2)10-12-4-3-5-13(8-12)16(22)18-15-9-17-20-24-15/h3-9,11H,10H2,1-2H3,(H,18,22)
InChIKey:
JCEOSPUJXSQULB-UHFFFAOYSA-N

Cite this record

CBID:321460 http://www.chembase.cn/molecule-321460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
IUPAC Traditional name
3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(1,2,3-thiadiazol-5-yl)benzamide
Synonyms
3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11154505 external link Add to cart
Data Source Data ID Price
ChemBridge
11154505 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.978429  H Acceptors
H Donor LogD (pH = 5.5) 1.5126561 
LogD (pH = 7.4) 2.4551294  Log P 2.5005157 
Molar Refractivity 93.6184 cm3 Polarizability 34.38862 Å3
Polar Surface Area 84.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.03  LOG S -2.58 
Polar Surface Area 84.15 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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