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2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
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ChemBase ID:
130075
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Molecular Formular:
C16H25N3O3S
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Molecular Mass:
339.453
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Monoisotopic Mass:
339.16166268
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SMILES and InChIs
SMILES:
CCc1nnc(s1)NC(=O)C1(CC(C(=O)O)CCC)CCCC1
Canonical SMILES:
CCCC(C(=O)O)CC1(CCCC1)C(=O)Nc1nnc(s1)CC
InChI:
InChI=1S/C16H25N3O3S/c1-3-7-11(13(20)21)10-16(8-5-6-9-16)14(22)17-15-19-18-12(4-2)23-15/h11H,3-10H2,1-2H3,(H,20,21)(H,17,19,22)
InChIKey:
FWXXCSISWQQOGS-UHFFFAOYSA-N
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Cite this record
CBID:130075 http://www.chembase.cn/molecule-130075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
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IUPAC Traditional name
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2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.1913495
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.39288
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LogD (pH = 7.4)
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0.6800297
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Log P
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3.7198198
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Molar Refractivity
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90.5392 cm3
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Polarizability
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34.01947 Å3
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Polar Surface Area
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92.18 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
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent