3-(1,3-benzothiazol-5-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase ID: 375609
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc3ncsc3cc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-24(21,22)19-6-2-3-11(9-19)8-16-15(20)18-12-4-5-14-13(7-12)17-10-23-14/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H2,16,18,20)
• InChIKey: HGVGGVZHWXIAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-5-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(1,3-benzothiazol-5-yl)-1-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• Synonyms: N-1,3-benzothiazol-5-yl-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.047965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4920673
• LogD (pH = 7.4): 0.4922067
• Log P: 0.4922094
• Molar Refractivity: 93.6076 cm^3
• Polarizability: 37.312893 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3