methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 661211
• Molecular Formular: C13H18N4S2
• Molecular Mass: 294.43882
• Monoisotopic Mass: 294.0972886
• SMILES: c1(c(nns1)C)CN(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(Cc1snnc1C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C13H18N4S2/c1-9-12(19-16-15-9)7-17(2)8-13-14-10-5-3-4-6-11(10)18-13/h3-8H2,1-2H3
• InChIKey: XDSWOUOLOJLXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: N-methyl-1-(4-methyl-1,2,3-thiadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.17256
• LogD (pH = 7.4): 2.6701803
• Log P: 2.6822317
• Molar Refractivity: 79.4188 cm^3
• Polarizability: 29.943615 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -1.87
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4