N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 457592
• Molecular Formular: C16H15N5OS2
• Molecular Mass: 357.4532
• Monoisotopic Mass: 357.07180213
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H15N5OS2/c22-14(16-21-11-3-1-2-4-13(11)24-16)19-7-10-9-23-15(20-10)12-8-17-5-6-18-12/h5-6,8-9H,1-4,7H2,(H,19,22)
• InChIKey: KVSYQVNKHYLLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• Synonyms: N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 4.08
• LOG S: -5.29
• Polar Surface Area: 80.66 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.528217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9825212
• LogD (pH = 7.4): 1.9825201
• Log P: 1.982523
• Molar Refractivity: 101.4298 cm^3
• Polarizability: 35.211243 Å^3
• Polar Surface Area: 80.66 Å^2
• Rotatable Bonds: 4