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

• ChemBase ID: 764352
• Molecular Formular: C16H21N3OS2
• Molecular Mass: 335.48744
• Monoisotopic Mass: 335.11260431
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N3OS2/c1-11-13(21-10-18-11)6-7-15(20)17-9-8-16-19-12-4-2-3-5-14(12)22-16/h10H,2-9H2,1H3,(H,17,20)
• InChIKey: MWJCLDSWRUEAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5458193
• LogD (pH = 7.4): 2.546939
• Log P: 2.5469532
• Molar Refractivity: 89.2674 cm^3
• Polarizability: 34.16169 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.89
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6