3-methyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carbonitrile

• ChemBase ID: 490160
• Molecular Formular: C12H15N3OS2
• Molecular Mass: 281.397
• Monoisotopic Mass: 281.06565412
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C12H15N3OS2/c1-12(7-13)4-3-5-15(8-12)10(16)9-6-18-11(14-9)17-2/h6H,3-5,8H2,1-2H3
• InChIKey: ZMXUZVQEANGYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 3-methyl-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carbonitrile
• Synonyms: 3-methyl-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4713297
• LogD (pH = 7.4): 2.4713297
• Log P: 2.4713297
• Molar Refractivity: 73.7066 cm^3
• Polarizability: 27.928194 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.42
• LOG S: -1.88
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2