N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 393266
• Molecular Formular: C21H28N4O3S
• Molecular Mass: 416.53702
• Monoisotopic Mass: 416.18821178
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C21H28N4O3S/c1-14-7-8-15(28-14)12-25-10-9-22-21(27)17(25)11-20(26)24(2)13-19-23-16-5-3-4-6-18(16)29-19/h7-8,17H,3-6,9-13H2,1-2H3,(H,22,27)
• InChIKey: GTYBDJPBPOUHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7225682
• LogD (pH = 7.4): 1.361063
• Log P: 1.3800461
• Molar Refractivity: 111.2652 cm^3
• Polarizability: 42.64309 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -1.75
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6