Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine

ChemBase ID: 370381
Molecular Formular: C16H20N4S2
Molecular Mass: 332.4868
Monoisotopic Mass: 332.11293866
SMILES and InChIs

SMILES:
n1c(scc1CN(Cc1sc(c2n[nH]cc2)cc1)C)C(C)C
Canonical SMILES:
CN(Cc1ccc(s1)c1n[nH]cc1)Cc1csc(n1)C(C)C
InChI:
InChI=1S/C16H20N4S2/c1-11(2)16-18-12(10-21-16)8-20(3)9-13-4-5-15(22-13)14-6-7-17-19-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,19)
InChIKey:
CYUABXJDQFFBBA-UHFFFAOYSA-N

Cite this record

CBID:370381 http://www.chembase.cn/molecule-370381.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
IUPAC Traditional name
[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
Synonyms
1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}methanamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18261168 external link Add to cart
Data Source Data ID Price
ChemBridge
18261168 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.381211  H Acceptors
H Donor LogD (pH = 5.5) 2.6962006 
LogD (pH = 7.4) 3.90008  Log P 3.9928143 
Molar Refractivity 92.6672 cm3 Polarizability 36.60913 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.44  LOG S -3.55 
Polar Surface Area 44.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle