3-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase ID: 630975
• Molecular Formular: C16H15N5O2S2
• Molecular Mass: 373.4526
• Monoisotopic Mass: 373.06671675
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N5O2S2/c22-14-12(6-10-7-17-9-19-10)21(4-3-18-14)16(23)11-8-25-15(20-11)13-2-1-5-24-13/h1-2,5,7-9,12H,3-4,6H2,(H,17,19)(H,18,22)
• InChIKey: WKIRVUUNBYZCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)-4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperazin-2-one
• Synonyms: 3-(1H-imidazol-4-ylmethyl)-4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.874867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19520082
• LogD (pH = 7.4): 0.92718107
• Log P: 0.97743547
• Molar Refractivity: 104.0821 cm^3
• Polarizability: 36.09913 Å^3
• Polar Surface Area: 90.98 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: -1.25
• LOG S: -2.16
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4