4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 365336
• Molecular Formular: C25H23N5O2S2
• Molecular Mass: 489.61242
• Monoisotopic Mass: 489.129317
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2n(c3nccs3)ccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C25H23N5O2S2/c31-23-20-4-1-5-21(22(20)24(32)30(23)15-18-6-13-33-17-18)28-11-9-27(10-12-28)16-19-3-2-8-29(19)25-26-7-14-34-25/h1-8,13-14,17H,9-12,15-16H2
• InChIKey: SWFOJFZFPXYXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-(4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 4-(4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1-piperazinyl)-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8312376
• LogD (pH = 7.4): 4.1849375
• Log P: 4.3262134
• Molar Refractivity: 145.3328 cm^3
• Polarizability: 50.07057 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.95
• LOG S: -4.76
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6