N-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 613180
• Molecular Formular: C14H20N4O2S2
• Molecular Mass: 340.4642
• Monoisotopic Mass: 340.1027679
• SMILES: n1(c2nccs2)c(CN2CCC(NS(=O)(=O)C)CC2)ccc1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C14H20N4O2S2/c1-22(19,20)16-12-4-8-17(9-5-12)11-13-3-2-7-18(13)14-15-6-10-21-14/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3
• InChIKey: HRTAVVHYZSPQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0428307
• LogD (pH = 7.4): 0.44973567
• Log P: 0.6642683
• Molar Refractivity: 97.3389 cm^3
• Polarizability: 34.460323 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.12
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4