5-chloro-N-[(1R,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide

• ChemBase ID: 5271
• Molecular Formular: C23H26ClN5O2S
• Molecular Mass: 472.00284
• Monoisotopic Mass: 471.14957378
• SMILES: Clc1ccc2[nH]c(cc2c1)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1sc2CN(C)CCc2n1
• Canonical SMILES: CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl
• InChI: InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
• InChIKey: ARPFWVKYXJZULB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(1R,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-[(1R,2R)-2-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
• Synonyms: N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE

Database IDs

• PubChem SID: 99444101; 160968700
• PubChem CID: 24752833

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.977983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9996752
• LogD (pH = 7.4): 3.0754423
• Log P: 3.1407619
• Molar Refractivity: 125.6936 cm^3
• Polarizability: 48.883118 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -5.03
• Solubility (Water): 4.45e-03 g/l

DETAILS

DrugBank - DB07630

Drug information: experimental