N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 619919
• Molecular Formular: C12H17N5O3S2
• Molecular Mass: 343.42508
• Monoisotopic Mass: 343.07728143
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)C1CCC(=O)NC(=O)N1
• InChI: InChI=1S/C12H17N5O3S2/c1-7-16-17-12(22-7)21-6-2-5-13-10(19)8-3-4-9(18)15-11(20)14-8/h8H,2-6H2,1H3,(H,13,19)(H2,14,15,18,20)
• InChIKey: CWQVVIUAJCTQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.054961
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8493965
• LogD (pH = 7.4): -0.8494879
• Log P: -0.8493929
• Molar Refractivity: 84.057 cm^3
• Polarizability: 31.763744 Å^3
• Polar Surface Area: 113.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.15
• LOG S: -2.89
• Polar Surface Area: 113.08 Å^2