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5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(1-methyl-1H-indol-4-yl)pentanamide
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ChemBase ID:
224815
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Molecular Formular:
C19H24N4O2S
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Molecular Mass:
372.48446
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Monoisotopic Mass:
372.16199703
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SMILES and InChIs
SMILES:
C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1c2ccn(c2ccc1)C
Canonical SMILES:
O=C(Nc1cccc2c1ccn2C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C19H24N4O2S/c1-23-10-9-12-13(5-4-6-15(12)23)20-17(24)8-3-2-7-16-18-14(11-26-16)21-19(25)22-18/h4-6,9-10,14,16,18H,2-3,7-8,11H2,1H3,(H,20,24)(H2,21,22,25)/t14-,16-,18-/m0/s1
InChIKey:
YKPPMNNZEVFUJE-ZVZYQTTQSA-N
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Cite this record
CBID:224815 http://www.chembase.cn/molecule-224815.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-(1-methyl-1H-indol-4-yl)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-(1-methylindol-4-yl)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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13.040749
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H Acceptors
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2
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H Donor
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3
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LogD (pH = 5.5)
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2.0761635
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LogD (pH = 7.4)
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2.0761626
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Log P
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2.0761635
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Molar Refractivity
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104.3114 cm3
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Polarizability
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40.852875 Å3
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Polar Surface Area
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75.16 Å2
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Rotatable Bonds
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6
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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