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methyl (2S)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

ChemBase ID: 510242
Molecular Formular: C18H24N4O3S
Molecular Mass: 376.47316
Monoisotopic Mass: 376.15691165
SMILES and InChIs

SMILES:
c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)CCC1)C(=O)N1CCCCC1
Canonical SMILES:
COC(=O)[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
InChI:
InChI=1S/C18H24N4O3S/c1-25-17(24)13-6-5-9-21(13)12-14-15(19-18-22(14)10-11-26-18)16(23)20-7-3-2-4-8-20/h10-11,13H,2-9,12H2,1H3/t13-/m0/s1
InChIKey:
LMMBFHLDCBCPQM-ZDUSSCGKSA-N

Cite this record

CBID:510242 http://www.chembase.cn/molecule-510242.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
Synonyms
methyl 1-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-L-prolinate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40495961 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)
H Acceptors H Donor
LogD (pH = 5.5) 1.2201008  LogD (pH = 7.4) 1.4270936 
Log P 1.4304886  Molar Refractivity 110.7144 cm3
Polarizability 37.818066 Å3 Polar Surface Area 67.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.39  LOG S -2.14 
Polar Surface Area 67.15 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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