N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 833171
• Molecular Formular: C12H16N4O3S2
• Molecular Mass: 328.41044
• Monoisotopic Mass: 328.06638239
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1nc(cs1)CNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C12H16N4O3S2/c1-20-6-10-14-7(5-21-10)4-13-11(18)8-2-3-9(17)16-12(19)15-8/h5,8H,2-4,6H2,1H3,(H,13,18)(H2,15,16,17,19)
• InChIKey: BYPTYECMHXELEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.169436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6165471
• LogD (pH = 7.4): -0.6165698
• Log P: -0.6164963
• Molar Refractivity: 79.269 cm^3
• Polarizability: 30.801182 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -2.5
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5