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5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
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ChemBase ID:
370647
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Molecular Formular:
C15H18N6OS2
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Molecular Mass:
362.47302
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Monoisotopic Mass:
362.09835123
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SMILES and InChIs
SMILES:
c1(nnn(c1)CCc1sc(nn1)N)c1sc(cc1)C1OCCCC1
Canonical SMILES:
Nc1nnc(s1)CCn1nnc(c1)c1ccc(s1)C1CCCCO1
InChI:
InChI=1S/C15H18N6OS2/c16-15-19-18-14(24-15)6-7-21-9-10(17-20-21)12-4-5-13(23-12)11-3-1-2-8-22-11/h4-5,9,11H,1-3,6-8H2,(H2,16,19)
InChIKey:
NNIRDZYIKUYTIC-UHFFFAOYSA-N
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Cite this record
CBID:370647 http://www.chembase.cn/molecule-370647.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
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IUPAC Traditional name
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5-(2-{4-[5-(oxan-2-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
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Synonyms
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5-(2-{4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.950785
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.4138062
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LogD (pH = 7.4)
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2.4138253
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Log P
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2.4138255
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Molar Refractivity
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106.2798 cm3
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Polarizability
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36.269 Å3
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Polar Surface Area
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91.74 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.65
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LOG S
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-3.25
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Polar Surface Area
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91.74 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent