N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide

• ChemBase ID: 125618
• Molecular Formular: C21H30N4O5S
• Molecular Mass: 450.5517
• Monoisotopic Mass: 450.19369108
• SMILES: O=C(Nc1nc(C(=O)NCCN(C(C)C)C(C)C)cs1)c1cc(OC)c(OC)cc1O
• Canonical SMILES: COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
• InChIKey: TWHZNAUBXFZMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: acotiamide
• Synonyms: Acotiamide

Database IDs

• CAS Number: 185106-16-5
• PubChem SID: 162219968
• PubChem CID: 5282338
• Chemspider ID: 4445505
• Unique Ingredient Identifier: D42OWK5383
• Wikipedia Title: Acotiamide

CALCULATED PROPERTIES

• Acid pKa: 8.171563
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5044649
• LogD (pH = 7.4): 0.8751478
• Log P: 1.5233068
• Molar Refractivity: 121.1375 cm^3
• Polarizability: 45.55441 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled