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

2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

ChemBase ID: 420076
Molecular Formular: C24H30N4O3S
Molecular Mass: 454.585
Monoisotopic Mass: 454.20386184
SMILES and InChIs

SMILES:
c12c(nc(NC(=O)c3c(c(ccc3)C)C)s1)CC(C(=O)N1CCN(CC1)CCC)CC2=O
Canonical SMILES:
CCCN1CCN(CC1)C(=O)C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1C)C
InChI:
InChI=1S/C24H30N4O3S/c1-4-8-27-9-11-28(12-10-27)23(31)17-13-19-21(20(29)14-17)32-24(25-19)26-22(30)18-7-5-6-15(2)16(18)3/h5-7,17H,4,8-14H2,1-3H3,(H,25,26,30)
InChIKey:
NTVDVYVFPSCGOU-UHFFFAOYSA-N

Cite this record

CBID:420076 http://www.chembase.cn/molecule-420076.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
IUPAC Traditional name
2,3-dimethyl-N-[7-oxo-5-(4-propylpiperazine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]benzamide
Synonyms
2,3-dimethyl-N-{7-oxo-5-[(4-propyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25919098 external link Add to cart
Data Source Data ID Price
ChemBridge
25919098 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 12.167386  H Acceptors
H Donor LogD (pH = 5.5) 2.0172138 
LogD (pH = 7.4) 3.240894  Log P 3.3388543 
Molar Refractivity 127.1628 cm3 Polarizability 47.72368 Å3
Polar Surface Area 82.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.58  LOG S -3.82 
Polar Surface Area 82.61 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