4-chloro-N,N-dimethyl-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 858433
• Molecular Formular: C15H25ClN4S
• Molecular Mass: 328.9038
• Monoisotopic Mass: 328.1488455
• SMILES: n1c(sc(c1Cl)CN1CC(N2CCCC2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)N1CCCC1)N(C)C
• InChI: InChI=1S/C15H25ClN4S/c1-18(2)15-17-14(16)13(21-15)11-19-7-5-6-12(10-19)20-8-3-4-9-20/h12H,3-11H2,1-2H3
• InChIKey: NFJUMPWYOVKCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethyl-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-chloro-N,N-dimethyl-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-chloro-N,N-dimethyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.14947921
• LogD (pH = 7.4): 1.29591
• Log P: 3.212397
• Molar Refractivity: 92.1325 cm^3
• Polarizability: 34.886986 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -2.08
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3