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337962-93-3 molecular structure
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2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid

ChemBase ID: 130075
Molecular Formular: C16H25N3O3S
Molecular Mass: 339.453
Monoisotopic Mass: 339.16166268
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

Cite this record

CBID:130075 http://www.chembase.cn/molecule-130075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
IUPAC Traditional name
2-({1-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclopentyl}methyl)pentanoic acid
Synonyms
UK-414,495
CAS Number
337962-93-3
PubChem SID
162224360
PubChem CID
9862743
9949799
Wikipedia Title
UK-414,495

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1913495  H Acceptors
H Donor LogD (pH = 5.5) 2.39288 
LogD (pH = 7.4) 0.6800297  Log P 3.7198198 
Molar Refractivity 90.5392 cm3 Polarizability 34.01947 Å3
Polar Surface Area 92.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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