N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-5-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 221092
• Molecular Formular: C21H28N4O3S2
• Molecular Mass: 448.60202
• Monoisotopic Mass: 448.16028278
• SMILES: S(=O)(=O)(Nc1nc(c(s1)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(c1nc(sc1C)NS(=O)(=O)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H28N4O3S2/c1-15-19(23-21(29-15)24-30(27,28)17-9-3-2-4-10-17)20(26)22-14-16-8-7-13-25-12-6-5-11-18(16)25/h2-4,9-10,16,18H,5-8,11-14H2,1H3,(H,22,26)(H,23,24)/t16-,18+/m0/s1
• InChIKey: ZMCNYETUWKPMMC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-5-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-benzenesulfonamido-5-methyl-1,3-thiazole-4-carboxamide

Database IDs

• PubChem SID: 164277002
• PubChem CID: 29147056

CALCULATED PROPERTIES

• Acid pKa: 6.781331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77648455
• LogD (pH = 7.4): 1.9427631
• Log P: 2.0286996
• Molar Refractivity: 118.2138 cm^3
• Polarizability: 46.106804 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds