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1-cyclohexyl-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-(thiophen-3-ylmethyl)urea

ChemBase ID: 322791
Molecular Formular: C18H20N4O2S2
Molecular Mass: 388.507
Monoisotopic Mass: 388.1027679
SMILES and InChIs

SMILES:
n12c(=O)c(NC(=O)N(Cc3cscc3)C3CCCCC3)cnc1scc2
Canonical SMILES:
O=C(N(C1CCCCC1)Cc1ccsc1)Nc1cnc2n(c1=O)ccs2
InChI:
InChI=1S/C18H20N4O2S2/c23-16-15(10-19-18-21(16)7-9-26-18)20-17(24)22(11-13-6-8-25-12-13)14-4-2-1-3-5-14/h6-10,12,14H,1-5,11H2,(H,20,24)
InChIKey:
UZDRXOXRKWFHNZ-UHFFFAOYSA-N

Cite this record

CBID:322791 http://www.chembase.cn/molecule-322791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-(thiophen-3-ylmethyl)urea
IUPAC Traditional name
1-cyclohexyl-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-(thiophen-3-ylmethyl)urea
Synonyms
N-cyclohexyl-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-N-(3-thienylmethyl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11340981 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 12.305157  H Acceptors
H Donor LogD (pH = 5.5) 3.2400472 
LogD (pH = 7.4) 3.2400424  Log P 3.2400472 
Molar Refractivity 104.0867 cm3 Polarizability 39.50107 Å3
Polar Surface Area 65.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -3.26 
Polar Surface Area 66.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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