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methyl 5-oxo-5-(3-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)pentanoate

ChemBase ID: 323481
Molecular Formular: C21H25N3O4S
Molecular Mass: 415.5059
Monoisotopic Mass: 415.1565773
SMILES and InChIs

SMILES:
N1(C(=O)CCCC(=O)OC)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
Canonical SMILES:
COC(=O)CCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
InChI:
InChI=1S/C21H25N3O4S/c1-28-20(26)6-2-5-19(25)24-11-3-4-16(12-24)21(27)23-17-9-7-15(8-10-17)18-13-29-14-22-18/h7-10,13-14,16H,2-6,11-12H2,1H3,(H,23,27)
InChIKey:
GXHHEJUELCIVNN-UHFFFAOYSA-N

Cite this record

CBID:323481 http://www.chembase.cn/molecule-323481.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-oxo-5-(3-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)pentanoate
IUPAC Traditional name
methyl 5-oxo-5-(3-{[4-(1,3-thiazol-4-yl)phenyl]carbamoyl}piperidin-1-yl)pentanoate
Synonyms
methyl 5-oxo-5-[3-({[4-(1,3-thiazol-4-yl)phenyl]amino}carbonyl)-1-piperidinyl]pentanoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11440084 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 13.646648  H Acceptors
H Donor LogD (pH = 5.5) 2.1875095 
LogD (pH = 7.4) 2.1875765  Log P 2.1875777 
Molar Refractivity 111.0005 cm3 Polarizability 43.604485 Å3
Polar Surface Area 88.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.64  LOG S -5.17 
Polar Surface Area 88.6 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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