1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 848791
• Molecular Formular: C14H16ClN5O2S2
• Molecular Mass: 385.89214
• Monoisotopic Mass: 385.04339446
• SMILES: c1(S(=O)(=O)N2CCC(c3n(ccn3)C)CC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCC(CC1)c1nccn1C)ccs2
• InChI: InChI=1S/C14H16ClN5O2S2/c1-18-7-4-16-12(18)10-2-5-19(6-3-10)24(21,22)13-11(15)17-14-20(13)8-9-23-14/h4,7-10H,2-3,5-6H2,1H3
• InChIKey: XEGBZFQZBIRNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 6-chloro-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56224066
• LogD (pH = 7.4): 1.2254876
• Log P: 1.2581195
• Molar Refractivity: 104.6715 cm^3
• Polarizability: 36.055714 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -4.15
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 2