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164280617 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3-acetylphenyl)pentanamide

ChemBase ID: 224707
Molecular Formular: C18H23N3O3S
Molecular Mass: 361.45852
Monoisotopic Mass: 361.14601261
SMILES and InChIs

SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(C(=O)C)ccc1
Canonical SMILES:
O=C(Nc1cccc(c1)C(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C18H23N3O3S/c1-11(22)12-5-4-6-13(9-12)19-16(23)8-3-2-7-15-17-14(10-25-15)20-18(24)21-17/h4-6,9,14-15,17H,2-3,7-8,10H2,1H3,(H,19,23)(H2,20,21,24)/t14-,15-,17-/m0/s1
InChIKey:
FKPQHDORXZXHJN-ZOBUZTSGSA-N

Cite this record

CBID:224707 http://www.chembase.cn/molecule-224707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3-acetylphenyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3-acetylphenyl)pentanamide
PubChem SID
164280617
PubChem CID
25389599

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 25389599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.228172  H Acceptors
H Donor LogD (pH = 5.5) 1.311373 
LogD (pH = 7.4) 1.3113725  Log P 1.3113731 
Molar Refractivity 98.731 cm3 Polarizability 37.650677 Å3
Polar Surface Area 87.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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