4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase ID: 740903
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(ncns1)NC(=O)c1ccc(CN(C(CC(=O)NC)C)C)cc1
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)C(=O)Nc1ncns1)C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11(8-14(22)17-2)21(3)9-12-4-6-13(7-5-12)15(23)20-16-18-10-19-24-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,22)(H,18,19,20,23)
• InChIKey: UHQYMGCYWWUHTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-({methyl[1-(methylcarbamoyl)propan-2-yl]amino}methyl)-N-(1,2,4-thiadiazol-5-yl)benzamide
• Synonyms: 4-({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}methyl)-N-1,2,4-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.486837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5377773
• LogD (pH = 7.4): 0.10654675
• Log P: 1.4428097
• Molar Refractivity: 96.5509 cm^3
• Polarizability: 35.53223 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.42
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7