N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 730866
• Molecular Formular: C17H15N3OS2
• Molecular Mass: 341.4505
• Monoisotopic Mass: 341.06565412
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C17H15N3OS2/c18-15-11-5-2-1-4-10(11)8-12(15)19-16(21)13-9-23-17(20-13)14-6-3-7-22-14/h1-7,9,12,15H,8,18H2,(H,19,21)/t12-,15-/m0/s1
• InChIKey: JMJXOJNRHLTKRD-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16437316
• LogD (pH = 7.4): 1.6470397
• Log P: 2.9810355
• Molar Refractivity: 102.0734 cm^3
• Polarizability: 35.815937 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.86
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3