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4-chloro-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
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ChemBase ID:
340669
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Molecular Formular:
C15H18ClN5O2S
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Molecular Mass:
367.85372
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Monoisotopic Mass:
367.08697352
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SMILES and InChIs
SMILES:
n1nc(c(s1)CNC(=O)Nc1cc(C(=O)NC(C)C)ccc1Cl)C
Canonical SMILES:
CC(NC(=O)c1ccc(c(c1)NC(=O)NCc1snnc1C)Cl)C
InChI:
InChI=1S/C15H18ClN5O2S/c1-8(2)18-14(22)10-4-5-11(16)12(6-10)19-15(23)17-7-13-9(3)20-21-24-13/h4-6,8H,7H2,1-3H3,(H,18,22)(H2,17,19,23)
InChIKey:
ZPHKJSUMRDAXCD-UHFFFAOYSA-N
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Cite this record
CBID:340669 http://www.chembase.cn/molecule-340669.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-chloro-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
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IUPAC Traditional name
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4-chloro-N-isopropyl-3-({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]carbamoyl}amino)benzamide
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Synonyms
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4-chloro-N-isopropyl-3-[({[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}carbonyl)amino]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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12.006396
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.12985
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LogD (pH = 7.4)
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2.1298409
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Log P
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2.129851
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Molar Refractivity
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95.7279 cm3
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Polarizability
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35.002228 Å3
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Polar Surface Area
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96.01 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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4
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H Donor
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3
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Log P
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2.46
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LOG S
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-3.98
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Polar Surface Area
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96.01 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