3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 768639
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: n1c(sc2c1CCCC2)C(NCCC(=O)Nc1nccs1)C
• Canonical SMILES: O=C(Nc1nccs1)CCNC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C15H20N4OS2/c1-10(14-18-11-4-2-3-5-12(11)22-14)16-7-6-13(20)19-15-17-8-9-21-15/h8-10,16H,2-7H2,1H3,(H,17,19,20)
• InChIKey: NNQMEAWOYICRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.769355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6854747
• LogD (pH = 7.4): 2.3545256
• Log P: 2.7832685
• Molar Refractivity: 89.0748 cm^3
• Polarizability: 33.9404 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.59
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6