N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 221261
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: n1csc2c1ccc(C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)c2
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23N3OS/c22-18(13-6-7-15-17(10-13)23-12-20-15)19-11-14-4-3-9-21-8-2-1-5-16(14)21/h6-7,10,12,14,16H,1-5,8-9,11H2,(H,19,22)/t14-,16+/m0/s1
• InChIKey: SPOVTMHUVALQDJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1,3-benzothiazole-6-carboxamide

Database IDs

• PubChem SID: 164277171
• PubChem CID: 42507414

CALCULATED PROPERTIES

• Acid pKa: 14.660059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7367504
• LogD (pH = 7.4): 0.60832685
• Log P: 2.626885
• Molar Refractivity: 93.0863 cm^3
• Polarizability: 36.943916 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds