N,N-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide

• ChemBase ID: 641638
• Molecular Formular: C14H21N5O2S2
• Molecular Mass: 355.47884
• Monoisotopic Mass: 355.11366694
• SMILES: S(=O)(=O)(N1CCC(c2n(Cc3ncsc3)ccn2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C14H21N5O2S2/c1-17(2)23(20,21)19-6-3-12(4-7-19)14-15-5-8-18(14)9-13-10-22-11-16-13/h5,8,10-12H,3-4,6-7,9H2,1-2H3
• InChIKey: HBTSPYORIFVCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-sulfonamide
• Synonyms: N,N-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: -1.3
• LOG S: -1.99

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7889373
• LogD (pH = 7.4): -0.16128057
• Log P: -0.13388892
• Molar Refractivity: 89.8156 cm^3
• Polarizability: 35.343117 Å^3
• Polar Surface Area: 71.33 Å^2