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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide

ChemBase ID: 322636
Molecular Formular: C12H15N5OS2
Molecular Mass: 309.4104
Monoisotopic Mass: 309.07180213
SMILES and InChIs

SMILES:
s1c(nnc1N)SCC(=O)NCCCc1cnccc1
Canonical SMILES:
O=C(CSc1nnc(s1)N)NCCCc1cccnc1
InChI:
InChI=1S/C12H15N5OS2/c13-11-16-17-12(20-11)19-8-10(18)15-6-2-4-9-3-1-5-14-7-9/h1,3,5,7H,2,4,6,8H2,(H2,13,16)(H,15,18)
InChIKey:
SCFPZKDIMYPREC-UHFFFAOYSA-N

Cite this record

CBID:322636 http://www.chembase.cn/molecule-322636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide
IUPAC Traditional name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide
Synonyms
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(3-pyridin-3-ylpropyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.171038  H Acceptors
H Donor LogD (pH = 5.5) 0.6470392 
LogD (pH = 7.4) 0.7381653  Log P 0.7394965 
Molar Refractivity 82.5579 cm3 Polarizability 30.624964 Å3
Polar Surface Area 93.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.88  LOG S -0.91 
Polar Surface Area 93.79 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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