N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide

• ChemBase ID: 441339
• Molecular Formular: C14H18N4OS2
• Molecular Mass: 322.44892
• Monoisotopic Mass: 322.09220322
• SMILES: s1c(nnc1C)SCCCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H18N4OS2/c1-11-17-18-14(21-11)20-10-2-7-16-13(19)4-3-12-5-8-15-9-6-12/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,19)
• InChIKey: IFQIUFIAZQSKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(pyridin-4-yl)propanamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1065363
• LogD (pH = 7.4): 1.2213634
• Log P: 1.2231044
• Molar Refractivity: 87.5363 cm^3
• Polarizability: 33.06112 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -1.34
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 8