5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide

• ChemBase ID: 224421
• Molecular Formular: C18H22N4O3S2
• Molecular Mass: 406.52228
• Monoisotopic Mass: 406.11333258
• SMILES: c1(nc2c(s1)cc(cc2)OC)NC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H22N4O3S2/c1-25-10-6-7-11-14(8-10)27-18(20-11)21-15(23)5-3-2-4-13-16-12(9-26-13)19-17(24)22-16/h6-8,12-13,16H,2-5,9H2,1H3,(H2,19,22,24)(H,20,21,23)/t12-,13-,16-/m0/s1
• InChIKey: YFHZNJBODSYVNJ-XEZPLFJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide

Database IDs

• PubChem SID: 164280331
• PubChem CID: 40076603

CALCULATED PROPERTIES

• Acid pKa: 10.738714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4205272
• LogD (pH = 7.4): 2.4203413
• Log P: 2.4205303
• Molar Refractivity: 105.3354 cm^3
• Polarizability: 41.7426 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds