N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 474616
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C15H16N4O2S/c1-18(8-11-10-4-2-3-5-13(10)21-17-11)14(20)12-9-19-6-7-22-15(19)16-12/h6-7,9H,2-5,8H2,1H3
• InChIKey: UUHGDSRIEXJJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8638991
• LogD (pH = 7.4): 1.8639314
• Log P: 1.8639318
• Molar Refractivity: 95.0583 cm^3
• Polarizability: 30.649654 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.41
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3