N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase ID: 436822
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CN(C1CCNCC1)C)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H23N5OS/c1-20(13-5-7-17-8-6-13)11-16(22)21(2)10-12-3-4-14-15(9-12)19-23-18-14/h3-4,9,13,17H,5-8,10-11H2,1-2H3
• InChIKey: WAZHQWUYSQQGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• Synonyms: N~1~-(2,1,3-benzothiadiazol-5-ylmethyl)-N~1~,N~2~-dimethyl-N~2~-piperidin-4-ylglycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.532805
• LogD (pH = 7.4): -1.9366297
• Log P: 0.82042265
• Molar Refractivity: 92.9397 cm^3
• Polarizability: 36.734993 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.64
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5