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

• ChemBase ID: 528205
• Molecular Formular: C14H14N4O3S2
• Molecular Mass: 350.41596
• Monoisotopic Mass: 350.05073233
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H14N4O3S2/c19-11-4-3-9(17-14(21)18-11)12(20)15-6-8-7-23-13(16-8)10-2-1-5-22-10/h1-2,5,7,9H,3-4,6H2,(H,15,20)(H2,17,18,19,21)
• InChIKey: CQTVXNZLOVOLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.98794 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.289453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4487555
• LogD (pH = 7.4): 0.44872698
• Log P: 0.4487826
• Molar Refractivity: 94.3396 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -2.28