3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 705898
• Molecular Formular: C15H16N4OS3
• Molecular Mass: 364.50874
• Monoisotopic Mass: 364.04862415
• SMILES: n1c(scc1CN(C(=O)CCc1nc(sc1)N)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1csc(n1)N
• InChI: InChI=1S/C15H16N4OS3/c1-19(13(20)5-4-10-8-23-15(16)18-10)7-11-9-22-14(17-11)12-3-2-6-21-12/h2-3,6,8-9H,4-5,7H2,1H3,(H2,16,18)
• InChIKey: GYHGESTYJNWHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2895157
• LogD (pH = 7.4): 2.3498318
• Log P: 2.350661
• Molar Refractivity: 103.8308 cm^3
• Polarizability: 36.031723 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.6
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 6