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N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide

ChemBase ID: 865649
Molecular Formular: C13H19N3O2S2
Molecular Mass: 313.43886
Monoisotopic Mass: 313.09186886
SMILES and InChIs

SMILES:
N1(C(=O)Cc2nc(sc2)SCC)C[C@@H](NC(=O)C)CC1
Canonical SMILES:
CCSc1scc(n1)CC(=O)N1CC[C@@H](C1)NC(=O)C
InChI:
InChI=1S/C13H19N3O2S2/c1-3-19-13-15-11(8-20-13)6-12(18)16-5-4-10(7-16)14-9(2)17/h8,10H,3-7H2,1-2H3,(H,14,17)/t10-/m0/s1
InChIKey:
XXLYYRQATHPHDU-JTQLQIEISA-N

Cite this record

CBID:865649 http://www.chembase.cn/molecule-865649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide
IUPAC Traditional name
N-[(3S)-1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl]acetamide
Synonyms
N-((3S)-1-{2-[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-3-yl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66715044 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.714918  H Acceptors
H Donor LogD (pH = 5.5) 0.83159137 
LogD (pH = 7.4) 0.8316083  Log P 0.83160853 
Molar Refractivity 80.8078 cm3 Polarizability 31.344395 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.74  LOG S -2.97 
Polar Surface Area 62.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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