2-amino-N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 340719
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: n1c(sc2c1c(cc(C(=O)NCCN1CC(C(=O)N)CCC1)c2)C)N
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C17H23N5O2S/c1-10-7-12(8-13-14(10)21-17(19)25-13)16(24)20-4-6-22-5-2-3-11(9-22)15(18)23/h7-8,11H,2-6,9H2,1H3,(H2,18,23)(H2,19,21)(H,20,24)
• InChIKey: LAOHHTRRXVCEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6588838
• LogD (pH = 7.4): 0.14452031
• Log P: 0.9972536
• Molar Refractivity: 98.3879 cm^3
• Polarizability: 38.100033 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -3.1
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 5