1-methyl-4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane

• ChemBase ID: 642239
• Molecular Formular: C21H28N6OS2
• Molecular Mass: 444.61662
• Monoisotopic Mass: 444.17660155
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCCC1c1nccs1)ccs2
• InChI: InChI=1S/C21H28N6OS2/c1-24-7-4-9-25(11-10-24)20(28)18-17(27-12-14-30-21(27)23-18)15-26-8-3-2-5-16(26)19-22-6-13-29-19/h6,12-14,16H,2-5,7-11,15H2,1H3
• InChIKey: KDYPALMQDDCONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-methyl-4-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• Synonyms: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.88149756
• LogD (pH = 7.4): 1.2988416
• Log P: 1.7643255
• Molar Refractivity: 132.3832 cm^3
• Polarizability: 45.913483 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.43
• LOG S: -1.71
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4