N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase ID: 595520
• Molecular Formular: C13H13N5OS2
• Molecular Mass: 319.40522
• Monoisotopic Mass: 319.05615206
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCc1csc2=NCCn12
• InChI: InChI=1S/C13H13N5OS2/c1-8-10(18-4-5-20-13(18)16-8)11(19)15-6-9-7-21-12-14-2-3-17(9)12/h4-5,7H,2-3,6H2,1H3,(H,15,19)
• InChIKey: DDWFKBIMXUOWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• Synonyms: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57018405
• LogD (pH = 7.4): -0.031300254
• Log P: -0.017357018
• Molar Refractivity: 96.269 cm^3
• Polarizability: 30.962536 Å^3
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.17
• Polar Surface Area: 62.0 Å^2
• Rotatable Bonds: 3