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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

ChemBase ID: 470757
Molecular Formular: C15H20N6OS2
Molecular Mass: 364.4889
Monoisotopic Mass: 364.11400129
SMILES and InChIs

SMILES:
s1c(nnc1N)SCC(=O)N1CCN(Cc2ccncc2)CCC1
Canonical SMILES:
Nc1nnc(s1)SCC(=O)N1CCCN(CC1)Cc1ccncc1
InChI:
InChI=1S/C15H20N6OS2/c16-14-18-19-15(24-14)23-11-13(22)21-7-1-6-20(8-9-21)10-12-2-4-17-5-3-12/h2-5H,1,6-11H2,(H2,16,18)
InChIKey:
AIPKFWLGGOSZFZ-UHFFFAOYSA-N

Cite this record

CBID:470757 http://www.chembase.cn/molecule-470757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
IUPAC Traditional name
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
Synonyms
5-({2-oxo-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.4504175  H Acceptors
H Donor LogD (pH = 5.5) -1.5147188 
LogD (pH = 7.4) -0.055350684  Log P 0.13702203 
Molar Refractivity 99.0141 cm3 Polarizability 36.931866 Å3
Polar Surface Area 88.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.16  LOG S -1.73 
Polar Surface Area 88.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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