N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 574971
• Molecular Formular: C16H22N6OS
• Molecular Mass: 346.45048
• Monoisotopic Mass: 346.15758035
• SMILES: c1(sc(nn1)N)C(NC(=O)C1CN(c2ncccc2)CCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H22N6OS/c1-16(2,14-20-21-15(17)24-14)19-13(23)11-6-5-9-22(10-11)12-7-3-4-8-18-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,17,21)(H,19,23)
• InChIKey: OMGGMUWLCAFBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6536422
• LogD (pH = 7.4): 1.4896774
• Log P: 1.5333662
• Molar Refractivity: 96.2417 cm^3
• Polarizability: 35.31096 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.2
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4