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methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate

ChemBase ID: 323995
Molecular Formular: C22H23FN4O4S2
Molecular Mass: 490.5708232
Monoisotopic Mass: 490.11447546
SMILES and InChIs

SMILES:
N1(C(=O)[C@H]2NC(=O)SC2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
Canonical SMILES:
COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)[C@@H]1CSC(=O)N1)c1ccc(cc1)F
InChI:
InChI=1S/C22H23FN4O4S2/c1-31-18(28)12-32-21-24-9-16(13-4-6-15(23)7-5-13)19(26-21)14-3-2-8-27(10-14)20(29)17-11-33-22(30)25-17/h4-7,9,14,17H,2-3,8,10-12H2,1H3,(H,25,30)/t14?,17-/m0/s1
InChIKey:
ZYTPXKYSOFYMLC-JRZJBTRGSA-N

Cite this record

CBID:323995 http://www.chembase.cn/molecule-323995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
IUPAC Traditional name
methyl 2-{[5-(4-fluorophenyl)-4-{1-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]piperidin-3-yl}pyrimidin-2-yl]sulfanyl}acetate
Synonyms
methyl {[5-(4-fluorophenyl)-4-(1-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-3-piperidinyl)-2-pyrimidinyl]thio}acetate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11511786 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 11.8319845  H Acceptors
H Donor LogD (pH = 5.5) 2.5093753 
LogD (pH = 7.4) 2.509376  Log P 2.5093906 
Molar Refractivity 124.9184 cm3 Polarizability 49.20815 Å3
Polar Surface Area 101.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.82  LOG S -5.47 
Polar Surface Area 101.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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