3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 765469
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN([C@H]2[C@H](O)CCCC2)CC)ccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-23(16-9-4-5-10-17(16)24)12-14-7-6-8-15(11-14)18(25)20-19-22-21-13(2)26-19/h6-8,11,16-17,24H,3-5,9-10,12H2,1-2H3,(H,20,22,25)/t16-,17-/m1/s1
• InChIKey: SPZHKPIHPBJIGZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-({ethyl[(1R,2R)-2-hydroxycyclohexyl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-({ethyl[(1R*,2R*)-2-hydroxycyclohexyl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.694849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57224596
• LogD (pH = 7.4): 0.9780316
• Log P: 2.5353062
• Molar Refractivity: 106.5037 cm^3
• Polarizability: 39.62363 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6