2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 772918
• Molecular Formular: C17H15N3OS2
• Molecular Mass: 341.4505
• Monoisotopic Mass: 341.06565412
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H15N3OS2/c21-17(13-11-23-16(19-13)15-7-4-10-22-15)20-9-3-6-14(20)12-5-1-2-8-18-12/h1-2,4-5,7-8,10-11,14H,3,6,9H2
• InChIKey: UEYCPDXFWCOGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.309564
• LogD (pH = 7.4): 3.3236432
• Log P: 3.323826
• Molar Refractivity: 100.9775 cm^3
• Polarizability: 35.24519 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -1.73
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3