4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 828124
• Molecular Formular: C9H15N5OS
• Molecular Mass: 241.3133
• Monoisotopic Mass: 241.09973113
• SMILES: n1c(NC(=O)N2CCC(CC2)N)snc1C
• Canonical SMILES: NC1CCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C9H15N5OS/c1-6-11-8(16-13-6)12-9(15)14-4-2-7(10)3-5-14/h7H,2-5,10H2,1H3,(H,11,12,13,15)
• InChIKey: WZMANWULEFEGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.442804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0440767
• LogD (pH = 7.4): -2.3383853
• Log P: -0.3364518
• Molar Refractivity: 63.8923 cm^3
• Polarizability: 23.293398 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -1.5
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 1