3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 846086
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: S1(=O)(=O)CC(C=C1)NC1CCN(c2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=S1(=O)C=CC(C1)NC1CCN(CC1)c1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H21N3O2S2/c22-25(23)9-6-16(12-25)20-15-4-7-21(8-5-15)17-3-1-2-14(10-17)18-11-24-13-19-18/h1-3,6,9-11,13,15-16,20H,4-5,7-8,12H2
• InChIKey: LBUAWMHIVZUEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-({1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-1-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84550494
• LogD (pH = 7.4): 0.8895829
• Log P: 1.5131648
• Molar Refractivity: 101.0767 cm^3
• Polarizability: 40.75992 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -1.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4