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164280565 molecular structure
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)pentanamide

ChemBase ID: 224655
Molecular Formular: C18H25N3O4S
Molecular Mass: 379.4738
Monoisotopic Mass: 379.1565773
SMILES and InChIs

SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc(cc(c1)OC)OC
Canonical SMILES:
COc1cc(NC(=O)CCCC[C@@H]2SC[C@H]3[C@@H]2NC(=O)N3)cc(c1)OC
InChI:
InChI=1S/C18H25N3O4S/c1-24-12-7-11(8-13(9-12)25-2)19-16(22)6-4-3-5-15-17-14(10-26-15)20-18(23)21-17/h7-9,14-15,17H,3-6,10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
InChIKey:
UMXZAKHNRZZOBK-ZOBUZTSGSA-N

Cite this record

CBID:224655 http://www.chembase.cn/molecule-224655.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-(3,5-dimethoxyphenyl)pentanamide
IUPAC Traditional name
5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)pentanamide
PubChem SID
164280565
PubChem CID
34365864

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 34365864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.089569  H Acceptors
H Donor LogD (pH = 5.5) 1.438383 
LogD (pH = 7.4) 1.4383821  Log P 1.438383 
Molar Refractivity 101.2546 cm3 Polarizability 38.972946 Å3
Polar Surface Area 88.69 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

PATENTS

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