5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 322159
• Molecular Formular: C19H29N5OS
• Molecular Mass: 375.53146
• Monoisotopic Mass: 375.20928157
• SMILES: n1c(sc2c1cc(C(=O)N1CC(N(CCCN(C)C)C)CCC1)cc2)N
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)N)C)C
• InChI: InChI=1S/C19H29N5OS/c1-22(2)9-5-10-23(3)15-6-4-11-24(13-15)18(25)14-7-8-17-16(12-14)21-19(20)26-17/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H2,20,21)
• InChIKey: FXHYVOAUFVBZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidine-1-carbonyl)-1,3-benzothiazol-2-amine
• Synonyms: N-{1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,3-propanediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5329065
• LogD (pH = 7.4): -0.9161538
• Log P: 1.8296015
• Molar Refractivity: 108.289 cm^3
• Polarizability: 42.1649 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.53
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 6