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2-(5-acetylthiophen-3-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
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ChemBase ID:
470816
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Molecular Formular:
C20H21N3O2S2
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Molecular Mass:
399.52964
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Monoisotopic Mass:
399.10751893
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SMILES and InChIs
SMILES:
c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2cc(sc2)C(=O)C)CCC1
Canonical SMILES:
O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)Cc1csc(c1)C(=O)C
InChI:
InChI=1S/C20H21N3O2S2/c1-13(24)18-9-14(12-26-18)10-19(25)21-15-5-4-8-23(11-15)20-22-16-6-2-3-7-17(16)27-20/h2-3,6-7,9,12,15H,4-5,8,10-11H2,1H3,(H,21,25)
InChIKey:
JJRIIHKCGVFCGP-UHFFFAOYSA-N
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Cite this record
CBID:470816 http://www.chembase.cn/molecule-470816.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(5-acetylthiophen-3-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
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IUPAC Traditional name
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2-(5-acetylthiophen-3-yl)-N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
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Synonyms
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2-(5-acetyl-3-thienyl)-N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]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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14.672901
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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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3.6976032
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LogD (pH = 7.4)
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3.698056
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Log P
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3.6980617
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Molar Refractivity
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107.65 cm3
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Polarizability
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42.12084 Å3
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Polar Surface Area
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62.3 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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3
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H Donor
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1
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Log P
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3.45
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LOG S
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-5.78
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Polar Surface Area
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62.3 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