N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 779641
• Molecular Formular: C17H22N4OS2
• Molecular Mass: 362.51278
• Monoisotopic Mass: 362.12350334
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4OS2/c1-12-20-21-17(24-12)23-9-8-19-16(22)14-5-2-4-13(10-14)15-6-3-7-18-11-15/h2,4-5,10,15,18H,3,6-9,11H2,1H3,(H,19,22)
• InChIKey: IZOCOHUQFRCTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.232961
• LogD (pH = 7.4): -0.49079782
• Log P: 1.9831942
• Molar Refractivity: 101.6734 cm^3
• Polarizability: 38.129097 Å^3
• Polar Surface Area: 66.91 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: 2.67
• LOG S: -4.12
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6