2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 710414
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(sc2c1c(cc(C(=O)N[C@H]1C[C@H](N)CC1)c2)C)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C14H18N4OS/c1-7-4-8(5-11-12(7)18-14(16)20-11)13(19)17-10-3-2-9(15)6-10/h4-5,9-10H,2-3,6,15H2,1H3,(H2,16,18)(H,17,19)/t9-,10-/m1/s1
• InChIKey: OUFDGNZKAMLWED-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-N-[(1R*,3R*)-3-aminocyclopentyl]-4-methyl-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807422
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7061919
• LogD (pH = 7.4): -1.1252187
• Log P: 1.3448411
• Molar Refractivity: 80.0153 cm^3
• Polarizability: 31.351698 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.8
• LOG S: -2.0
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2