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3-[(4-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide
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ChemBase ID:
350045
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Molecular Formular:
C16H16FN5O2S
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Molecular Mass:
361.3939432
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Monoisotopic Mass:
361.100874
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SMILES and InChIs
SMILES:
c12nc(cn1ncs2)C(NC(=O)CCNC(=O)c1ccc(cc1)F)C
Canonical SMILES:
O=C(NC(c1cn2c(n1)scn2)C)CCNC(=O)c1ccc(cc1)F
InChI:
InChI=1S/C16H16FN5O2S/c1-10(13-8-22-16(21-13)25-9-19-22)20-14(23)6-7-18-15(24)11-2-4-12(17)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,18,24)(H,20,23)
InChIKey:
UOFIGNDUVVIXQO-UHFFFAOYSA-N
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Cite this record
CBID:350045 http://www.chembase.cn/molecule-350045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(4-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide
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IUPAC Traditional name
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3-[(4-fluorophenyl)formamido]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)propanamide
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Synonyms
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4-fluoro-N-{3-[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]-3-oxopropyl}benzamide
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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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12.303401
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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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LogD (pH = 5.5)
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1.5056788
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LogD (pH = 7.4)
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1.5061435
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Log P
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1.5061542
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Molar Refractivity
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111.8878 cm3
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Polarizability
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33.76241 Å3
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Polar Surface Area
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88.39 Å2
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Rotatable Bonds
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6
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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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1.41
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LOG S
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-3.04
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Polar Surface Area
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88.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent