N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 741811
• Molecular Formular: C19H21N5OS2
• Molecular Mass: 399.53294
• Monoisotopic Mass: 399.11875232
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1sc(nn1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C19H21N5OS2/c1-13-6-2-3-7-14(13)12-16-22-23-18(27-16)21-19(25)24-10-5-4-8-15(24)17-20-9-11-26-17/h2-3,6-7,9,11,15H,4-5,8,10,12H2,1H3,(H,21,23,25)
• InChIKey: NKRHBDHRDHUTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
• Synonyms: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.264343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7734673
• LogD (pH = 7.4): 3.773074
• Log P: 3.7736397
• Molar Refractivity: 109.4347 cm^3
• Polarizability: 40.44214 Å^3
• Polar Surface Area: 71.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.55
• Polar Surface Area: 71.01 Å^2