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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)pentanamide
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ChemBase ID:
224655
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Molecular Formular:
C18H25N3O4S
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Molecular Mass:
379.4738
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Monoisotopic Mass:
379.1565773
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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
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Cite this record
CBID:224655 http://www.chembase.cn/molecule-224655.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)pentanamide
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IUPAC Traditional name
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5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(3,5-dimethoxyphenyl)pentanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.089569
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.438383
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LogD (pH = 7.4)
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1.4383821
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Log P
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1.438383
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Molar Refractivity
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101.2546 cm3
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Polarizability
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38.972946 Å3
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Polar Surface Area
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88.69 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent