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1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide

ChemBase ID: 863621
Molecular Formular: C28H26N4O3S2
Molecular Mass: 530.66104
Monoisotopic Mass: 530.14463271
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ncsc2)C)CC1)Cc1sc2c(c1)cccc2
Canonical SMILES:
O=C(N(Cc1cscn1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2
InChI:
InChI=1S/C28H26N4O3S2/c1-30(14-20-16-36-17-29-20)26(33)18-9-11-31(12-10-18)23-7-4-6-22-25(23)28(35)32(27(22)34)15-21-13-19-5-2-3-8-24(19)37-21/h2-8,13,16-18H,9-12,14-15H2,1H3
InChIKey:
VHIFAZFRMFRGCJ-UHFFFAOYSA-N

Cite this record

CBID:863621 http://www.chembase.cn/molecule-863621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
IUPAC Traditional name
1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
Synonyms
1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66349747 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) 3.936074  LogD (pH = 7.4) 3.9363348 
Log P 3.9363382  Molar Refractivity 145.6732 cm3
Polarizability 55.458485 Å3 Polar Surface Area 73.82 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.96  LOG S -6.72 
Polar Surface Area 73.82 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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