N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}pyridine-3-carboxamide

• ChemBase ID: 326612
• Molecular Formular: C23H23N5O3S2
• Molecular Mass: 481.59042
• Monoisotopic Mass: 481.12423162
• SMILES: c12c(nc(s1)NC(=O)c1cnccc1)CC(C(=O)N1CCN(Cc3sccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccnc1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C23H23N5O3S2/c29-19-12-16(22(31)28-8-6-27(7-9-28)14-17-4-2-10-32-17)11-18-20(19)33-23(25-18)26-21(30)15-3-1-5-24-13-15/h1-5,10,13,16H,6-9,11-12,14H2,(H,25,26,30)
• InChIKey: RHRDOBGHFYDRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{7-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-2-yl}pyridine-3-carboxamide
• Synonyms: N-(7-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.97752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0742389
• LogD (pH = 7.4): 1.8259263
• Log P: 1.8523633
• Molar Refractivity: 127.1534 cm^3
• Polarizability: 47.917713 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.15
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5