N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 498682
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C19H22N4OS2/c1-13-16(25-12-20-13)8-9-18(24)21-14-5-4-10-23(11-14)19-22-15-6-2-3-7-17(15)26-19/h2-3,6-7,12,14H,4-5,8-11H2,1H3,(H,21,24)
• InChIKey: URNOKPIDWFKOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.212192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5939121
• LogD (pH = 7.4): 3.594694
• Log P: 3.594704
• Molar Refractivity: 104.6963 cm^3
• Polarizability: 41.090496 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -5.65
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5