N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)benzamide

• ChemBase ID: 518647
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: s1c(nnc1CCCNC(=O)c1c(N2CCOCC2)cccc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C16H21N5O2S/c17-16-20-19-14(24-16)6-3-7-18-15(22)12-4-1-2-5-13(12)21-8-10-23-11-9-21/h1-2,4-5H,3,6-11H2,(H2,17,20)(H,18,22)
• InChIKey: YHLDOTUCVUNKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(morpholin-4-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-morpholin-4-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.149024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.89078486
• LogD (pH = 7.4): 0.8907891
• Log P: 0.8907892
• Molar Refractivity: 96.4351 cm^3
• Polarizability: 34.85981 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.25
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6