N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 382649
• Molecular Formular: C16H23N3O2S2
• Molecular Mass: 353.50272
• Monoisotopic Mass: 353.12316899
• SMILES: c1(nc(sc1C)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1nc(sc1C)C)C
• InChI: InChI=1S/C16H23N3O2S2/c1-11-15(18-12(2)23-11)16(20)17-7-8-22-10-14-6-5-13(21-14)9-19(3)4/h5-6H,7-10H2,1-4H3,(H,17,20)
• InChIKey: UDUVEQKCROTHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2,5-dimethyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 2.0399323
• Molar Refractivity: 97.1193 cm^3
• Polarizability: 36.594112 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.155235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49279016
• LogD (pH = 7.4): 1.2775147

供应商提供(Chembridge)

• Log P: 1.76
• LOG S: -3.28
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1