N-(1,3-benzothiazol-5-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase ID: 525568
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc2ncsc2cc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1ccc2c(c1)ncs2
• InChI: InChI=1S/C18H24N4O2S/c23-16-4-2-1-3-15(16)21-7-9-22(10-8-21)18(24)20-13-5-6-17-14(11-13)19-12-25-17/h5-6,11-12,15-16,23H,1-4,7-10H2,(H,20,24)/t15-,16-/m0/s1
• InChIKey: JHRYZBNDHOSCED-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-5-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-5-yl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• Synonyms: N-1,3-benzothiazol-5-yl-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19954887
• LogD (pH = 7.4): 1.5211499
• Log P: 2.0364752
• Molar Refractivity: 98.8876 cm^3
• Polarizability: 38.90029 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.85
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 2