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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
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ChemBase ID:
322352
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Molecular Formular:
C14H17N5OS2
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Molecular Mass:
335.44768
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Monoisotopic Mass:
335.08745219
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SMILES and InChIs
SMILES:
s1c(nnc1N)SCC(=O)N1C(c2ncccc2)CCCC1
Canonical SMILES:
O=C(N1CCCCC1c1ccccn1)CSc1nnc(s1)N
InChI:
InChI=1S/C14H17N5OS2/c15-13-17-18-14(22-13)21-9-12(20)19-8-4-2-6-11(19)10-5-1-3-7-16-10/h1,3,5,7,11H,2,4,6,8-9H2,(H2,15,17)
InChIKey:
FGHQVOFAYPIAKT-UHFFFAOYSA-N
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Cite this record
CBID:322352 http://www.chembase.cn/molecule-322352.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]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
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IUPAC Traditional name
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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
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Synonyms
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5-{[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]thio}-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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14.450411
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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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LogD (pH = 5.5)
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1.3594623
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LogD (pH = 7.4)
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1.3735541
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Log P
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1.373737
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Molar Refractivity
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89.4637 cm3
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Polarizability
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33.570644 Å3
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Polar Surface Area
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85.0 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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1.66
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LOG S
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-1.76
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Polar Surface Area
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85.0 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent