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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide
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ChemBase ID:
322636
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Molecular Formular:
C12H15N5OS2
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Molecular Mass:
309.4104
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Monoisotopic Mass:
309.07180213
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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
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Cite this record
CBID:322636 http://www.chembase.cn/molecule-322636.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide
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IUPAC Traditional name
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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(pyridin-3-yl)propyl]acetamide
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Synonyms
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2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(3-pyridin-3-ylpropyl)acetamide
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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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14.171038
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.6470392
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LogD (pH = 7.4)
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0.7381653
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Log P
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0.7394965
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Molar Refractivity
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82.5579 cm3
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Polarizability
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30.624964 Å3
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Polar Surface Area
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93.79 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.88
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LOG S
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-0.91
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Polar Surface Area
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93.79 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent