N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 451853
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(nns1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1snnc1C)C(=O)N
• InChI: InChI=1S/C17H21N5O2S/c1-10-4-3-7-22(9-10)14-6-5-12(16(18)23)8-13(14)19-17(24)15-11(2)20-21-25-15/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: UNYCBXPHDWZQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0902448
• LogD (pH = 7.4): 2.0906482
• Log P: 2.091701
• Molar Refractivity: 100.3857 cm^3
• Polarizability: 36.004185 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.000685
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.76
• LOG S: -3.33
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2