2-(3-methylbenzamido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 443750
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)NCC1(N3CCOCC3)CCCC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccc(c1)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C26H32N4O4S/c1-17-5-4-6-18(13-17)24(33)29-25-28-20-14-19(15-21(31)22(20)35-25)23(32)27-16-26(7-2-3-8-26)30-9-11-34-12-10-30/h4-6,13,19H,2-3,7-12,14-16H2,1H3,(H,27,32)(H,28,29,33)
• InChIKey: CVDOHZMBGIHJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbenzamido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 2-(3-methylbenzamido)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-[(3-methylbenzoyl)amino]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0887165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9832308
• LogD (pH = 7.4): 2.9104087
• Log P: 2.9539216
• Molar Refractivity: 135.2986 cm^3
• Polarizability: 51.465595 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.36
• LOG S: -4.26
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6