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N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
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ChemBase ID:
460165
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Molecular Formular:
C16H21N5O2S2
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Molecular Mass:
379.50024
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Monoisotopic Mass:
379.11366694
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SMILES and InChIs
SMILES:
c1(n(ncc1)C1CCN(C(=O)CSc2nc(cs2)C)CC1)NC(=O)C
Canonical SMILES:
CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CSc1scc(n1)C
InChI:
InChI=1S/C16H21N5O2S2/c1-11-9-24-16(18-11)25-10-15(23)20-7-4-13(5-8-20)21-14(3-6-17-21)19-12(2)22/h3,6,9,13H,4-5,7-8,10H2,1-2H3,(H,19,22)
InChIKey:
UIIJMKBXTXEHAG-UHFFFAOYSA-N
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Cite this record
CBID:460165 http://www.chembase.cn/molecule-460165.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
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IUPAC Traditional name
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N-[2-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)pyrazol-3-yl]acetamide
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Synonyms
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N-[1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)-1H-pyrazol-5-yl]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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13.61311
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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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LogD (pH = 5.5)
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0.4475636
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LogD (pH = 7.4)
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0.44767705
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Log P
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0.44767874
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Molar Refractivity
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110.4786 cm3
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Polarizability
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37.674732 Å3
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Polar Surface Area
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80.12 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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0.4
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LOG S
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-4.94
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Polar Surface Area
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80.12 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