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1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

ChemBase ID: 420080
Molecular Formular: C16H14N4O3S2
Molecular Mass: 374.43736
Monoisotopic Mass: 374.05073233
SMILES and InChIs

SMILES:
s1c(nnc1NC(=O)NCC1Oc2c(OC1)cccc2)c1sccc1
Canonical SMILES:
O=C(Nc1nnc(s1)c1cccs1)NCC1COc2c(O1)cccc2
InChI:
InChI=1S/C16H14N4O3S2/c21-15(18-16-20-19-14(25-16)13-6-3-7-24-13)17-8-10-9-22-11-4-1-2-5-12(11)23-10/h1-7,10H,8-9H2,(H2,17,18,20,21)
InChIKey:
MYARVXGKALCRNA-UHFFFAOYSA-N

Cite this record

CBID:420080 http://www.chembase.cn/molecule-420080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
Synonyms
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.283364  H Acceptors
H Donor LogD (pH = 5.5) 2.7369146 
LogD (pH = 7.4) 2.7363822  Log P 2.7369215 
Molar Refractivity 106.007 cm3 Polarizability 36.2244 Å3
Polar Surface Area 85.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.55  LOG S -4.96 
Polar Surface Area 85.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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